1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea

C17H14ClN3O — CID 135376115

IUPAC1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1
InChIInChI=1S/C17H14ClN3O/c18-13-6-8-14(9-7-13)20-17(22)21-15-4-1-3-12(11-15)16-5-2-10-19-16/h1-11,19H,(H2,20,21,22)
InChIKeyZXQBHPWGXXQTIO-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.98
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea (PubChem CID 135376115) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea
PubChem CID135376115
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1
InChIInChI=1S/C17H14ClN3O/c18-13-6-8-14(9-7-13)20-17(22)21-15-4-1-3-12(11-15)16-5-2-10-19-16/h1-11,19H,(H2,20,21,22)
InChIKeyZXQBHPWGXXQTIO-UHFFFAOYSA-N
XLogP4.98
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea (CID 135376115) is 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea?
The InChIKey is ZXQBHPWGXXQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-13-6-8-14(9-7-13)20-17(22)21-15-4-1-3-12(11-15)16-5-2-10-19-16/h1-11,19H,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea has a molecular weight of 311.77 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(1H-pyrrol-2-yl)phenyl]urea is sourced from PubChem (CID 135376115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).