2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine

C45H35Cl2F8N9O3 — CID 159411348

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1-c1ccccc1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C23H17ClF4N4O.C15H12FN3.C7H6ClF3N2O2/c1-14-20(24)22(23(26,27)28)30-31(14)13-19(33)11-16-12-29-32(18-9-7-17(25)8-10-18)21(16)15-5-3-2-4-6-15;16-12-6-8-13(9-7-12)19-15(14(17)10-18-19)11-4-2-1-3-5-11;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2-10,12H,11,13H2,1H3;1-10H,17H2;2H2,1H3,(H,14,15)
InChIKeyLOPQVZQIENBSJU-UHFFFAOYSA-N
MW972.72 g/mol
LogP10.88
Rot. Bonds10

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine (PubChem CID 159411348) has the molecular formula C45H35Cl2F8N9O3 and a molecular weight of 972.72 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine
PubChem CID159411348
Molecular FormulaC45H35Cl2F8N9O3
Molecular Weight972.72 g/mol
Exact Mass971.21
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1-c1ccccc1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C23H17ClF4N4O.C15H12FN3.C7H6ClF3N2O2/c1-14-20(24)22(23(26,27)28)30-31(14)13-19(33)11-16-12-29-32(18-9-7-17(25)8-10-18)21(16)15-5-3-2-4-6-15;16-12-6-8-13(9-7-12)19-15(14(17)10-18-19)11-4-2-1-3-5-11;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2-10,12H,11,13H2,1H3;1-10H,17H2;2H2,1H3,(H,14,15)
InChIKeyLOPQVZQIENBSJU-UHFFFAOYSA-N
XLogP10.88
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.72
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 157222508
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine;methane
CID 157236412
lithium;alumane;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methylacetamide;4-ethyl-1-(4-fluorophenyl)pyrazole;1-(4-fluorophenyl)pyrazol-4-amine;2-[1-(4-fluorophenyl)pyrazol-4-yl]acetaldehyde;formic acid;hydride
CID 157783245
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]azepan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]octan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxepan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine
CID 157851824
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine
CID 158055973
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine
CID 158205400
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;methane
CID 158295385
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 158472738
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 158939054
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;methane
CID 158982820
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
CID 159494070
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 159727239

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine (CID 159411348) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1-c1ccccc1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Nc1cnn(-c2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine?
The InChIKey is LOPQVZQIENBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O.C15H12FN3.C7H6ClF3N2O2/c1-14-20(24)22(23(26,27)28)30-31(14)13-19(33)11-16-12-29-32(18-9-7-17(25)8-10-18)21(16)15-5-3-2-4-6-15;16-12-6-8-13(9-7-12)19-15(14(17)10-18-19)11-4-2-1-3-5-11;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2-10,12H,11,13H2,1H3;1-10H,17H2;2H2,1H3,(H,14,15).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine has a molecular weight of 972.72 g/mol, XLogP of 10.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine is sourced from PubChem (CID 159411348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).