2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C16H17ClN6O — CID 19521100

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2cnc(NC(=O)Cn3cc(Cl)c(C)n3)n2)c1
InChIInChI=1S/C16H17ClN6O/c1-11-4-3-5-13(6-11)7-23-10-18-16(21-23)19-15(24)9-22-8-14(17)12(2)20-22/h3-6,8,10H,7,9H2,1-2H3,(H,19,21,24)
InChIKeyCWDHMOPCHZIVPB-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.43
Rot. Bonds5

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19521100) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19521100
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2cnc(NC(=O)Cn3cc(Cl)c(C)n3)n2)c1
InChIInChI=1S/C16H17ClN6O/c1-11-4-3-5-13(6-11)7-23-10-18-16(21-23)19-15(24)9-22-8-14(17)12(2)20-22/h3-6,8,10H,7,9H2,1-2H3,(H,19,21,24)
InChIKeyCWDHMOPCHZIVPB-UHFFFAOYSA-N
XLogP2.43
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19525893
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-3-methylpyrazol-1-yl)acetamide
CID 19517285
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544124
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
N-(1-benzylpyrazol-3-yl)-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 4773521
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19557874
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533480
3-(2,4-dichlorophenyl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19510109
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524688

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19521100) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1cccc(Cn2cnc(NC(=O)Cn3cc(Cl)c(C)n3)n2)c1.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is CWDHMOPCHZIVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-11-4-3-5-13(6-11)7-23-10-18-16(21-23)19-15(24)9-22-8-14(17)12(2)20-22/h3-6,8,10H,7,9H2,1-2H3,(H,19,21,24).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 344.81 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).