1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide

C21H20ClN7O — CID 26122764

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C21H20ClN7O/c1-13-19(14(2)29(25-13)12-16-7-4-5-10-18(16)22)21(30)23-17-9-6-8-15(11-17)20-24-26-27-28(20)3/h4-11H,12H2,1-3H3,(H,23,30)
InChIKeyJYKQMYQNOQDQMI-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.64
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 26122764) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide
PubChem CID26122764
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C21H20ClN7O/c1-13-19(14(2)29(25-13)12-16-7-4-5-10-18(16)22)21(30)23-17-9-6-8-15(11-17)20-24-26-27-28(20)3/h4-11H,12H2,1-3H3,(H,23,30)
InChIKeyJYKQMYQNOQDQMI-UHFFFAOYSA-N
XLogP3.64
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[(2-chlorophenyl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
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CID 29212793
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
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CID 8839325
N-[3-(1-methyltetrazol-5-yl)phenyl]-2H-triazole-4-carboxamide
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1-[(2-chlorophenyl)methyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3,5-dimethylpyrazole-4-carboxamide
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2-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
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1-[(2-chlorophenyl)methyl]-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 56532719
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide (CID 26122764) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is JYKQMYQNOQDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-13-19(14(2)29(25-13)12-16-7-4-5-10-18(16)22)21(30)23-17-9-6-8-15(11-17)20-24-26-27-28(20)3/h4-11H,12H2,1-3H3,(H,23,30).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26122764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).