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

C15H14ClN3O2 — CID 107974028

IUPACN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(Cl)ccc2C#CCCO)c1
InChIInChI=1S/C15H14ClN3O2/c1-19-9-14(17-10-19)15(21)18-13-8-12(16)6-5-11(13)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21)
InChIKeyYAKXZGVKFGIIIL-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.06
Rot. Bonds3

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

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107974028) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
PubChem CID107974028
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(Cl)ccc2C#CCCO)c1
InChIInChI=1S/C15H14ClN3O2/c1-19-9-14(17-10-19)15(21)18-13-8-12(16)6-5-11(13)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21)
InChIKeyYAKXZGVKFGIIIL-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.06
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-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103511804
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
1-(2-aminoethyl)-N-(5-chloro-2-cyanophenyl)imidazole-4-carboxamide
CID 107496291
4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60802662

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (CID 107974028) is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cc(Cl)ccc2C#CCCO)c1.
What is the InChIKey of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is YAKXZGVKFGIIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-19-9-14(17-10-19)15(21)18-13-8-12(16)6-5-11(13)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21).
What are the key properties of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).