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

C14H13N3O2 — CID 107973932

IUPACN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2ccc(C#CCO)cc2)c1
InChIInChI=1S/C14H13N3O2/c1-17-9-13(15-10-17)14(19)16-12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,16,19)
InChIKeyBBDWYWLLEJXKDV-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.02
Rot. Bonds2

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

N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107973932) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
PubChem CID107973932
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2ccc(C#CCO)cc2)c1
InChIInChI=1S/C14H13N3O2/c1-17-9-13(15-10-17)14(19)16-12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,16,19)
InChIKeyBBDWYWLLEJXKDV-UHFFFAOYSA-N
XLogP1.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (CID 107973932) is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2ccc(C#CCO)cc2)c1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is BBDWYWLLEJXKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17-9-13(15-10-17)14(19)16-12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,16,19).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107973932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).