1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide

C12H12ClN3O — CID 2821798

IUPAC1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide
SMILESCc1c(C(N)=O)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(14)17)15-7-16(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,14,17)
InChIKeyUMZLHRUMKXONMS-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.99
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide (PubChem CID 2821798) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide
PubChem CID2821798
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide
SMILESCc1c(C(N)=O)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(14)17)15-7-16(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,14,17)
InChIKeyUMZLHRUMKXONMS-UHFFFAOYSA-N
XLogP1.99
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-7-(4-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1108925
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 681798
6-(2,4-dichlorophenyl)-1-methyl-7H-imidazo[1,5-a]pyrazin-8-one
CID 2821943
7-Benzyl-2-methylamino-1,7-dihydro-purin-6-one
CID 135412450
7-[(4-Chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
CID 796599
7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 706880
1-(4-chlorobenzyl)-N-(diaminomethylene)-5-methyl-1H-imidazole-4-carboxamide
CID 51346899
1H-Purine-2,6-dione, 3,7-dihydro-7-((4-chlorophenyl)methyl)-1-methyl-3-(2-methylpropyl)-
CID 3041754
Hypoxanthine, 9-benzyl-
CID 135418567
9-Benzylguanine
CID 135416133
4-(3-chlorophenyl)-1H-imidazole-5-carboxamide
CID 16658820

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide (CID 2821798) is 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide is Cc1c(C(N)=O)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide?
The InChIKey is UMZLHRUMKXONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-11(12(14)17)15-7-16(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,14,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide has a molecular weight of 249.70 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 2821798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).