1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide

C22H20ClF4N3O — CID 155511620

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyRNNMEBBKOGVZAZ-IBGZPJMESA-N
MW453.87 g/mol
LogP6.26
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide (PubChem CID 155511620) has the molecular formula C22H20ClF4N3O and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
PubChem CID155511620
Molecular FormulaC22H20ClF4N3O
Molecular Weight453.87 g/mol
Exact Mass453.12
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyRNNMEBBKOGVZAZ-IBGZPJMESA-N
XLogP6.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide (CID 155511620) is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide is CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is RNNMEBBKOGVZAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).