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

C43H47Cl2F8N9O3 — CID 158472738

IUPAC2-[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
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1nc(C(F)(F)F)c(Cl)c1C.CCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C22H23ClF4N4O.C12H14FN3.C9H10ClF3N2O2/c1-5-17(30-13(4)19(23)21(29-30)22(25,26)27)18(32)10-14-11-28-31(20(14)12(2)3)16-8-6-15(24)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h6-9,11-12,17H,5,10H2,1-4H3;3-8H,14H2,1-2H3;5H,3H2,1-2H3,(H,16,17)
InChIKeyHGNXPSWMMFWPBO-UHFFFAOYSA-N
MW960.80 g/mol
LogP11.69
Rot. Bonds12

About 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

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 (PubChem CID 158472738) has the molecular formula C43H47Cl2F8N9O3 and a molecular weight of 960.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158472738
Molecular FormulaC43H47Cl2F8N9O3
Molecular Weight960.80 g/mol
Exact Mass959.31
IUPAC Name2-[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
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1nc(C(F)(F)F)c(Cl)c1C.CCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C22H23ClF4N4O.C12H14FN3.C9H10ClF3N2O2/c1-5-17(30-13(4)19(23)21(29-30)22(25,26)27)18(32)10-14-11-28-31(20(14)12(2)3)16-8-6-15(24)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h6-9,11-12,17H,5,10H2,1-4H3;3-8H,14H2,1-2H3;5H,3H2,1-2H3,(H,16,17)
InChIKeyHGNXPSWMMFWPBO-UHFFFAOYSA-N
XLogP11.69
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.80
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1nc(C(F)(F)F)c(Cl)c1C.CCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 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?
The InChIKey is HGNXPSWMMFWPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O.C12H14FN3.C9H10ClF3N2O2/c1-5-17(30-13(4)19(23)21(29-30)22(25,26)27)18(32)10-14-11-28-31(20(14)12(2)3)16-8-6-15(24)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h6-9,11-12,17H,5,10H2,1-4H3;3-8H,14H2,1-2H3;5H,3H2,1-2H3,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 960.80 g/mol, XLogP of 11.69, 12 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]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 is sourced from PubChem (CID 158472738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).