4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide

C15H13ClN2O2 — CID 60805059

IUPAC4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cl)c[nH]2)ccc1C#CCO
InChIInChI=1S/C15H13ClN2O2/c1-10-7-13(5-4-11(10)3-2-6-19)18-15(20)14-8-12(16)9-17-14/h4-5,7-9,17,19H,6H2,1H3,(H,18,20)
InChIKeyZWFMSHGDHNQEOG-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.57
Rot. Bonds2

About 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 60805059) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
PubChem CID60805059
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cl)c[nH]2)ccc1C#CCO
InChIInChI=1S/C15H13ClN2O2/c1-10-7-13(5-4-11(10)3-2-6-19)18-15(20)14-8-12(16)9-17-14/h4-5,7-9,17,19H,6H2,1H3,(H,18,20)
InChIKeyZWFMSHGDHNQEOG-UHFFFAOYSA-N
XLogP2.57
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
CID 60804162
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]pyrazine-2-carboxamide
CID 62200861
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
ethyl N-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]carbamate
CID 87018723
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
CID 54922812
4-chloro-N-(4-chloro-3-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787118
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide
CID 81121633
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]octanamide
CID 60803124
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide (CID 60805059) is 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(Cl)c[nH]2)ccc1C#CCO.
What is the InChIKey of 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZWFMSHGDHNQEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-10-7-13(5-4-11(10)3-2-6-19)18-15(20)14-8-12(16)9-17-14/h4-5,7-9,17,19H,6H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 288.73 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60805059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).