4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid

C13H11Cl2N3O3 — CID 107653108

IUPAC4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H11Cl2N3O3/c1-6-11(12(19)20)10(5-16-6)18-13(21)17-9-3-7(14)2-8(15)4-9/h2-5,16H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLRYSVLRYZXGMSD-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.97
Rot. Bonds3

About 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid

4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 107653108) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID107653108
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H11Cl2N3O3/c1-6-11(12(19)20)10(5-16-6)18-13(21)17-9-3-7(14)2-8(15)4-9/h2-5,16H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLRYSVLRYZXGMSD-UHFFFAOYSA-N
XLogP3.97
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
4-(2,2-dimethylpropanoylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880578
1-(3,5-dichlorophenyl)-3-(4-hydroxy-2,5-dimethylphenyl)urea
CID 107653706
1-(2-amino-4,5-dimethylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107653004
1-(2-amino-4-methylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107652937
1-(3,5-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991481
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
5-[(3,5-dichlorophenyl)carbamoylamino]-3-methylthiophene-2-carboxylic acid
CID 107653080
4-(bicyclo[3.1.0]hexane-3-carbonylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881011
1-(3,5-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991412
1-(3,5-dibromophenyl)-3-(3,5-dichlorophenyl)urea
CID 175721758
1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 107653108) is 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1C(=O)O.
What is the InChIKey of 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is LRYSVLRYZXGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-6-11(12(19)20)10(5-16-6)18-13(21)17-9-3-7(14)2-8(15)4-9/h2-5,16H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 3.97, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenyl)carbamoylamino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 107653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).