1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide

C17H19ClN6O — CID 126810236

IUPAC1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cn(C(C)(C)C)nn2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11-8-15(21-24(11)13-7-5-6-12(18)9-13)19-16(25)14-10-23(22-20-14)17(2,3)4/h5-10H,1-4H3,(H,19,21,25)
InChIKeyRZCGHXHBTCIBAO-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.43
Rot. Bonds3

About 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide

1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide (PubChem CID 126810236) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide
PubChem CID126810236
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cn(C(C)(C)C)nn2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11-8-15(21-24(11)13-7-5-6-12(18)9-13)19-16(25)14-10-23(22-20-14)17(2,3)4/h5-10H,1-4H3,(H,19,21,25)
InChIKeyRZCGHXHBTCIBAO-UHFFFAOYSA-N
XLogP3.43
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-hydroxyethyl)urea
CID 75483645
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CID 46107065
N-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 57278504
1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554209
6-chloro-N-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]pyridine-3-carboxamide
CID 46107107
1-(3-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110002325
2,4-difluoro-N-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]benzamide
CID 46107138
1-(3-chlorophenyl)-N-(6-ethoxypyrazin-2-yl)-5-methylpyrazole-3-carboxamide
CID 166318993
1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102762
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19411607
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19337089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide (CID 126810236) is 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide is Cc1cc(NC(=O)c2cn(C(C)(C)C)nn2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide?
The InChIKey is RZCGHXHBTCIBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-11-8-15(21-24(11)13-7-5-6-12(18)9-13)19-16(25)14-10-23(22-20-14)17(2,3)4/h5-10H,1-4H3,(H,19,21,25).
What are the key properties of 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide?
1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 126810236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).