N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C20H14ClF3N4O — CID 162444735

IUPACN-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(Cl)ccc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H14ClF3N4O/c21-15-5-6-16-17(7-15)25-9-18(16)27-19(29)13-8-26-28(11-13)10-12-1-3-14(4-2-12)20(22,23)24/h1-9,11,25H,10H2,(H,27,29)
InChIKeyBZFLTKBZMACCRJ-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.34
Rot. Bonds4

About N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 162444735) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID162444735
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC NameN-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(Cl)ccc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H14ClF3N4O/c21-15-5-6-16-17(7-15)25-9-18(16)27-19(29)13-8-26-28(11-13)10-12-1-3-14(4-2-12)20(22,23)24/h1-9,11,25H,10H2,(H,27,29)
InChIKeyBZFLTKBZMACCRJ-UHFFFAOYSA-N
XLogP5.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 54771359
1-(4-chlorobenzyl)-N'-(1H-indol-3-ylmethylene)-1H-pyrazole-3-carbohydrazide
CID 135411603
4-((1H-Pyrazol-1-yl)methyl)-N-(2-(5-Chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974590
US11001578, Example 30
CID 121365099
1-(7-chloropyrazolo[1,5-a]pyridin-4-yl)-5-(trifluoromethyl)-N-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazole-4-carboxamide
CID 146279733
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444701
N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 162444713
1-[(4,4-difluorocyclohexyl)methyl]-N-(5,6-difluoro-1H-indol-3-yl)pyrazole-4-carboxamide
CID 162444719
N-(5,6-difluoro-1H-indol-3-yl)-1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444728
N-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 162444749
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 162444761
N-(5,6-difluoro-1H-indol-3-yl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 162444771

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 162444735) is N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(Nc1c[nH]c2cc(Cl)ccc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is BZFLTKBZMACCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c21-15-5-6-16-17(7-15)25-9-18(16)27-19(29)13-8-26-28(11-13)10-12-1-3-14(4-2-12)20(22,23)24/h1-9,11,25H,10H2,(H,27,29).
What are the key properties of N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 418.81 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162444735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).