3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride

C68H48Cl3F15N15O6P — CID 160756217

IUPAC3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride
SMILESCCc1cc(N)n(-c2ccc(F)cc2)n1.CCc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.O=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C23H16F5N5O.C22H14F5N5O2.C12H6F4N2O2.C11H12FN3.Cl3OP/c1-2-14-10-20(33(32-14)15-6-4-13(24)5-7-15)31-22(34)17-11-16(21-29-8-3-9-30-21)18(12-19(17)25)23(26,27)28;23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;1-2-9-7-11(13)15(14-9)10-5-3-8(12)4-6-10;1-5(2,3)4/h3-12H,2H2,1H3,(H,31,34);1-10,33H,11H2,(H,30,34);1-5H,(H,19,20);3-7H,2,13H2,1H3;
InChIKeyRXLWECAFGWYBJT-UHFFFAOYSA-N
MW1593.53 g/mol
LogP17.78
Rot. Bonds14

About 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride

3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride (PubChem CID 160756217) has the molecular formula C68H48Cl3F15N15O6P and a molecular weight of 1593.53 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride
PubChem CID160756217
Molecular FormulaC68H48Cl3F15N15O6P
Molecular Weight1593.53 g/mol
Exact Mass1591.25
IUPAC Name3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride
SMILESCCc1cc(N)n(-c2ccc(F)cc2)n1.CCc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.O=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C23H16F5N5O.C22H14F5N5O2.C12H6F4N2O2.C11H12FN3.Cl3OP/c1-2-14-10-20(33(32-14)15-6-4-13(24)5-7-15)31-22(34)17-11-16(21-29-8-3-9-30-21)18(12-19(17)25)23(26,27)28;23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;1-2-9-7-11(13)15(14-9)10-5-3-8(12)4-6-10;1-5(2,3)4/h3-12H,2H2,1H3,(H,31,34);1-10,33H,11H2,(H,30,34);1-5H,(H,19,20);3-7H,2,13H2,1H3;
InChIKeyRXLWECAFGWYBJT-UHFFFAOYSA-N
XLogP17.78
TPSA289.62 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.53
LogP ≤ 517.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride with MolForge

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Related Compounds

2-fluoro-N-(1-(4-fluorophenyl)-3-(hydroxymethyl)-1H-pyrazol-5-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118394319
(S or R)-2-fluoro-N-(1-(4-fluorophenyl)-3-(1-hydroxyethyl)-1H-pyrazol-5-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118394345
(S or R)-2-fluoro-N-(1-(4-fluorophenyl)-3-(5-(1-hydroxyethyl)pyridin-2-yl)-1H-pyrazol-5-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118394357
US9862707, Example 39
CID 118408744
2-fluoro-N-[1-(4-fluorophenyl)-3-[(1R)-1-hydroxyethyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118394344
2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118394356
2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129021385
N-[8-[1-[[4-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-1-methylpyrazol-5-yl]methyl]pyrrolidin-3-yl]-6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 132077911
N-[2-(aminomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-(azidomethyl)-4-phenylpyrimidin-5-amine;N-[2-(azidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;(2S)-2-hydroxypropanoic acid;phosphoryl trichloride;triphenyl(thiophosphoroso)phosphanium
CID 157976765
sodium;2-(azidomethyl)-5-methyl-4-phenylpyrimidine;2-(chloromethyl)-5-methyl-4-phenylpyrimidine;2-ethyl-4-phenylpyrimidin-5-amine;N-(2-ethyl-4-phenylpyrimidin-5-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;methane;(5-methyl-4-phenylpyrimidin-2-yl)methanamine;(5-methyl-4-phenylpyrimidin-2-yl)methanol;azide
CID 158225961
2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride
CID 159292374
N-[6-(aminomethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;6-ethyl-2-phenylindazol-3-amine;N-(6-ethyl-2-phenylindazol-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[6-[[(2-hydroxyacetyl)amino]methyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-hydroxyacetic acid;phosphoryl trichloride;hydrochloride
CID 161716877

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride?
The IUPAC name of 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride (CID 160756217) is 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride.
What is the SMILES notation for 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride?
The canonical SMILES for 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride is CCc1cc(N)n(-c2ccc(F)cc2)n1.CCc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.O=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl.
What is the InChIKey of 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride?
The InChIKey is RXLWECAFGWYBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O.C22H14F5N5O2.C12H6F4N2O2.C11H12FN3.Cl3OP/c1-2-14-10-20(33(32-14)15-6-4-13(24)5-7-15)31-22(34)17-11-16(21-29-8-3-9-30-21)18(12-19(17)25)23(26,27)28;23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;1-2-9-7-11(13)15(14-9)10-5-3-8(12)4-6-10;1-5(2,3)4/h3-12H,2H2,1H3,(H,31,34);1-10,33H,11H2,(H,30,34);1-5H,(H,19,20);3-7H,2,13H2,1H3;.
What are the key properties of 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride?
3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride has a molecular weight of 1593.53 g/mol, XLogP of 17.78, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride is sourced from PubChem (CID 160756217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).