1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C18H17ClN4O2 — CID 1367800

IUPAC1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17ClN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)
InChIKeySYMZTHSEBKAOLU-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.78
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 1367800) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID1367800
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17ClN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)
InChIKeySYMZTHSEBKAOLU-UHFFFAOYSA-N
XLogP3.78
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 1367800) is 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is SYMZTHSEBKAOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25).
What are the key properties of 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 356.81 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 1367800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).