1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea

C24H21ClN4O2 — CID 2813985

IUPAC1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O2/c1-29-23(15-22(28-29)18-7-9-19(25)10-8-18)27-24(30)26-20-11-13-21(14-12-20)31-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,26,27,30)
InChIKeyQJDRQSRCRPUJCW-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.96
Rot. Bonds6

About 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea

1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 2813985) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID2813985
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O2/c1-29-23(15-22(28-29)18-7-9-19(25)10-8-18)27-24(30)26-20-11-13-21(14-12-20)31-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,26,27,30)
InChIKeyQJDRQSRCRPUJCW-UHFFFAOYSA-N
XLogP5.96
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea (CID 2813985) is 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is QJDRQSRCRPUJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-29-23(15-22(28-29)18-7-9-19(25)10-8-18)27-24(30)26-20-11-13-21(14-12-20)31-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,26,27,30).
What are the key properties of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea?
1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 432.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 2813985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).