5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid

C20H18N4O4 — CID 67213224

IUPAC5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)c1
InChIInChI=1S/C20H18N4O4/c1-11-3-2-4-14(9-11)24-20(28)23-13-7-5-12(6-8-13)16-15(19(26)27)10-22-17(16)18(21)25/h2-10,22H,1H3,(H2,21,25)(H,26,27)(H2,23,24,28)
InChIKeyGIZONOUOKFUFHA-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.43
Rot. Bonds5

About 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid

5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 67213224) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
PubChem CID67213224
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)c1
InChIInChI=1S/C20H18N4O4/c1-11-3-2-4-14(9-11)24-20(28)23-13-7-5-12(6-8-13)16-15(19(26)27)10-22-17(16)18(21)25/h2-10,22H,1H3,(H2,21,25)(H,26,27)(H2,23,24,28)
InChIKeyGIZONOUOKFUFHA-UHFFFAOYSA-N
XLogP3.43
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-(3-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46387996
1-[4-(1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 46380970
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid (CID 67213224) is 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid is Cc1cccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)c1.
What is the InChIKey of 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is GIZONOUOKFUFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-11-3-2-4-14(9-11)24-20(28)23-13-7-5-12(6-8-13)16-15(19(26)27)10-22-17(16)18(21)25/h2-10,22H,1H3,(H2,21,25)(H,26,27)(H2,23,24,28).
What are the key properties of 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 378.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 67213224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).