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

C14H10Cl2N2O2 — CID 81262734

IUPAC4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCO)c1cc(Cl)c[nH]1
InChIInChI=1S/C14H10Cl2N2O2/c15-10-3-4-12(9(6-10)2-1-5-19)18-14(20)13-7-11(16)8-17-13/h3-4,6-8,17,19H,5H2,(H,18,20)
InChIKeyIITQVJVENLGFFF-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.92
Rot. Bonds2

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

4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 81262734) has the molecular formula C14H10Cl2N2O2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID81262734
Molecular FormulaC14H10Cl2N2O2
Molecular Weight309.15 g/mol
Exact Mass308.01
IUPAC Name4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCO)c1cc(Cl)c[nH]1
InChIInChI=1S/C14H10Cl2N2O2/c15-10-3-4-12(9(6-10)2-1-5-19)18-14(20)13-7-11(16)8-17-13/h3-4,6-8,17,19H,5H2,(H,18,20)
InChIKeyIITQVJVENLGFFF-UHFFFAOYSA-N
XLogP2.92
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.92
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

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 81262739
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805059
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 81259426
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 81263552
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
CID 81263641
4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805065
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 81269287
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
CID 81252115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide (CID 81262734) is 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(Cl)cc1C#CCO)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IITQVJVENLGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O2/c15-10-3-4-12(9(6-10)2-1-5-19)18-14(20)13-7-11(16)8-17-13/h3-4,6-8,17,19H,5H2,(H,18,20).
What are the key properties of 4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 309.15 g/mol, XLogP of 2.92, 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-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 81262734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).