N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H16ClF3N6O2 — CID 134609964

IUPACN-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C24H16ClF3N6O2/c25-18-9-15(6-7-21(18)33-12-14(13-35)10-30-33)32-23(36)17-11-31-34(22(17)24(26,27)28)20-5-1-4-19-16(20)3-2-8-29-19/h1-12,35H,13H2,(H,32,36)
InChIKeyRHXVFAFEXCBZEH-UHFFFAOYSA-N
MW512.88 g/mol
LogP5.02
Rot. Bonds5

About N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609964) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609964
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC NameN-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C24H16ClF3N6O2/c25-18-9-15(6-7-21(18)33-12-14(13-35)10-30-33)32-23(36)17-11-31-34(22(17)24(26,27)28)20-5-1-4-19-16(20)3-2-8-29-19/h1-12,35H,13H2,(H,32,36)
InChIKeyRHXVFAFEXCBZEH-UHFFFAOYSA-N
XLogP5.02
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-(4-(aminomethyl)-1H-pyrazol-1-yl)-3-methylphenyl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609795
N-(5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609817
N-(5-chloro-2-methyl-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609862
N-(5-chloro-6-(4-(hydroxymethyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610013
methyl 2-(2-chloro-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenyl)-2H-1,2,3-triazole-4-carboxylate
CID 134610064
N-(5-chloro-6-(4-(hydroxymethyl)-1H-pyrazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610114
N-(3-chloro-4-(1H-1,2,3-triazol-1-yl)phenyl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610163
N-(5-chloro-2-fluoro-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610225
N-(3-chloro-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(isoquinolin-8-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610236
2-(2-chloro-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenyl)-2H-1,2,3-triazole-4-carboxamide
CID 134610271
N-(3-chloro-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610276
N-(5-chloro-6-(2H-1,2,3-triazol-4-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 156601127

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609964) is N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RHXVFAFEXCBZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c25-18-9-15(6-7-21(18)33-12-14(13-35)10-30-33)32-23(36)17-11-31-34(22(17)24(26,27)28)20-5-1-4-19-16(20)3-2-8-29-19/h1-12,35H,13H2,(H,32,36).
What are the key properties of N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 512.88 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).