3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide

C16H17ClN6O — CID 71703625

IUPAC3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
SMILESCC(C)c1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1
InChIInChI=1S/C16H17ClN6O/c1-9(2)14-18-16(21-20-14)19-15(24)13-8-12(22-23(13)3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H2,18,19,20,21,24)
InChIKeyMLIFNRYNYWHBML-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.23
Rot. Bonds4

About 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide

3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide (PubChem CID 71703625) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
PubChem CID71703625
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
SMILESCC(C)c1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1
InChIInChI=1S/C16H17ClN6O/c1-9(2)14-18-16(21-20-14)19-15(24)13-8-12(22-23(13)3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H2,18,19,20,21,24)
InChIKeyMLIFNRYNYWHBML-UHFFFAOYSA-N
XLogP3.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide (CID 71703625) is 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide is CC(C)c1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The InChIKey is MLIFNRYNYWHBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9(2)14-18-16(21-20-14)19-15(24)13-8-12(22-23(13)3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H2,18,19,20,21,24).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide has a molecular weight of 344.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 71703625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).