2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid

C15H18N4O3 — CID 74245712

IUPAC2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NCCNc2cccnc2)c(C)c1C(=O)O
InChIInChI=1S/C15H18N4O3/c1-9-12(15(21)22)10(2)19-13(9)14(20)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,17,19H,6-7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIEIJJDXBYWTZBS-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.57
Rot. Bonds6

About 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 74245712) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
PubChem CID74245712
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NCCNc2cccnc2)c(C)c1C(=O)O
InChIInChI=1S/C15H18N4O3/c1-9-12(15(21)22)10(2)19-13(9)14(20)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,17,19H,6-7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIEIJJDXBYWTZBS-UHFFFAOYSA-N
XLogP1.57
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-phenyl-N-[2-(pyridin-3-ylamino)ethyl]pyrrole-2-carboxamide
CID 77085057
N-[2-(pyridin-3-ylamino)ethyl]-1H-benzimidazole-2-carboxamide
CID 56711500
2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
CID 91839034
2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154887447
5-propan-2-yl-N-[2-(pyridin-3-ylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 70777572
2-(1-methylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
CID 74233941
5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 67959049
CID 71771073
CID 71771073
N-[2-(pyridin-3-ylamino)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
CID 77089109
(3R)-3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-3-ylamino)ethyl]propanamide
CID 97282614
N-methyl-N'-pyridin-3-ylmethanediamine
CID 115226589
4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 38993918

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid (CID 74245712) is 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C(=O)NCCNc2cccnc2)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is IEIJJDXBYWTZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9-12(15(21)22)10(2)19-13(9)14(20)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,17,19H,6-7H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 74245712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).