N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide

C14H12ClN3O2 — CID 103511804

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C14H12ClN3O2/c1-18-9-16-8-13(18)14(20)17-12-7-11(15)5-4-10(12)3-2-6-19/h4-5,7-9,19H,6H2,1H3,(H,17,20)
InChIKeyFOTPNHMMJHPPHA-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.67
Rot. Bonds2

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide (PubChem CID 103511804) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
PubChem CID103511804
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C14H12ClN3O2/c1-18-9-16-8-13(18)14(20)17-12-7-11(15)5-4-10(12)3-2-6-19/h4-5,7-9,19H,6H2,1H3,(H,17,20)
InChIKeyFOTPNHMMJHPPHA-UHFFFAOYSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 81268033
N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide
CID 103511023
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-(3,5-dichloro-2-hydroxyphenyl)-3-methylimidazole-4-carboxamide
CID 107675810
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
CID 103511818
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
5-chloro-N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81263366
N-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylimidazole-4-carboxamide
CID 136543276
N-(2,6-dichlorophenyl)-3-methylimidazole-4-carboxamide
CID 110864315
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide
CID 81270159
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide (CID 103511804) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide?
The InChIKey is FOTPNHMMJHPPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-18-9-16-8-13(18)14(20)17-12-7-11(15)5-4-10(12)3-2-6-19/h4-5,7-9,19H,6H2,1H3,(H,17,20).
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).