N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide

C15H14ClN3O — CID 107578669

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C15H14ClN3O/c1-10-5-11(3-2-4-17)7-13(6-10)19-15(20)14-8-12(16)9-18-14/h5-9,18H,4,17H2,1H3,(H,19,20)
InChIKeyZFNFVZQDYJCZSW-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.54
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 107578669) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID107578669
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C15H14ClN3O/c1-10-5-11(3-2-4-17)7-13(6-10)19-15(20)14-8-12(16)9-18-14/h5-9,18H,4,17H2,1H3,(H,19,20)
InChIKeyZFNFVZQDYJCZSW-UHFFFAOYSA-N
XLogP2.54
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.54
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-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 62958354
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
ethyl N-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]carbamate
CID 87018723
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805059
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 60803922
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide (CID 107578669) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide is Cc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c[nH]2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is ZFNFVZQDYJCZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-10-5-11(3-2-4-17)7-13(6-10)19-15(20)14-8-12(16)9-18-14/h5-9,18H,4,17H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 287.75 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107578669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).