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

C15H13Cl2N3O — CID 107578473

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C15H13Cl2N3O/c1-9-5-10(3-2-4-18)7-11(6-9)19-15(21)13-8-12(16)14(17)20-13/h5-8,20H,4,18H2,1H3,(H,19,21)
InChIKeyVRFYVQLNHVXWBG-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.19
Rot. Bonds2

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

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 107578473) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID107578473
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C15H13Cl2N3O/c1-9-5-10(3-2-4-18)7-11(6-9)19-15(21)13-8-12(16)14(17)20-13/h5-8,20H,4,18H2,1H3,(H,19,21)
InChIKeyVRFYVQLNHVXWBG-UHFFFAOYSA-N
XLogP3.19
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.19
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-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803236
N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669
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
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 62958354
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
N-(4-bromo-3-methylphenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31302300
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 107578473) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is Cc1cc(C#CCN)cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is VRFYVQLNHVXWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-9-5-10(3-2-4-18)7-11(6-9)19-15(21)13-8-12(16)14(17)20-13/h5-8,20H,4,18H2,1H3,(H,19,21).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide has a molecular weight of 322.20 g/mol, XLogP of 3.19, 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]-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107578473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).