4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide

C13H11N3O3 — CID 71852535

IUPAC4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(O)c(NC(=O)c2cc(C#N)c[nH]2)c1
InChIInChI=1S/C13H11N3O3/c1-19-9-2-3-12(17)10(5-9)16-13(18)11-4-8(6-14)7-15-11/h2-5,7,15,17H,1H3,(H,16,18)
InChIKeyITJOPHGSRCUBAX-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.85
Rot. Bonds3

About 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide

4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 71852535) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide
PubChem CID71852535
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(O)c(NC(=O)c2cc(C#N)c[nH]2)c1
InChIInChI=1S/C13H11N3O3/c1-19-9-2-3-12(17)10(5-9)16-13(18)11-4-8(6-14)7-15-11/h2-5,7,15,17H,1H3,(H,16,18)
InChIKeyITJOPHGSRCUBAX-UHFFFAOYSA-N
XLogP1.85
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 111696533
N-[5-bromo-2-(ethylamino)phenyl]-4-cyano-1H-pyrrole-2-carboxamide
CID 75448858
N-(2-hydroxy-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 71852534
4-(2-aminoethyl)-N-(2-hydroxy-5-methoxyphenyl)benzamide
CID 102695549
N-(2-hydroxy-5-methoxyphenyl)-2-methylprop-2-enamide
CID 139950006
4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595
2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 70065817
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
N-(2-bromo-5-methoxyphenyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 63091406
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
3-bromo-N-(2-hydroxy-5-methoxyphenyl)pyridine-2-carboxamide
CID 100626148
3-[(3,5-dimethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753869

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide (CID 71852535) is 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide is COc1ccc(O)c(NC(=O)c2cc(C#N)c[nH]2)c1.
What is the InChIKey of 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ITJOPHGSRCUBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-9-2-3-12(17)10(5-9)16-13(18)11-4-8(6-14)7-15-11/h2-5,7,15,17H,1H3,(H,16,18).
What are the key properties of 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide?
4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 257.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-hydroxy-5-methoxyphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71852535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).