1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea

C29H29ClN4O2 — CID 24959763

IUPAC1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCCCC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C29H29ClN4O2/c1-20-19-28(34(33-20)26-13-7-5-11-24(26)30)36-27-14-8-6-12-25(27)32-29(35)31-23-17-15-22(16-18-23)21-9-3-2-4-10-21/h5-8,11-19,21H,2-4,9-10H2,1H3,(H2,31,32,35)
InChIKeyJLECKXIIVSFDQR-UHFFFAOYSA-N
MW501.03 g/mol
LogP8.32
Rot. Bonds6

About 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea

1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea (PubChem CID 24959763) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea
PubChem CID24959763
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCCCC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C29H29ClN4O2/c1-20-19-28(34(33-20)26-13-7-5-11-24(26)30)36-27-14-8-6-12-25(27)32-29(35)31-23-17-15-22(16-18-23)21-9-3-2-4-10-21/h5-8,11-19,21H,2-4,9-10H2,1H3,(H2,31,32,35)
InChIKeyJLECKXIIVSFDQR-UHFFFAOYSA-N
XLogP8.32
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea?
The IUPAC name of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea (CID 24959763) is 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea.
What is the SMILES notation for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea?
The canonical SMILES for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCCCC3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea?
The InChIKey is JLECKXIIVSFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-20-19-28(34(33-20)26-13-7-5-11-24(26)30)36-27-14-8-6-12-25(27)32-29(35)31-23-17-15-22(16-18-23)21-9-3-2-4-10-21/h5-8,11-19,21H,2-4,9-10H2,1H3,(H2,31,32,35).
What are the key properties of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea?
1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea has a molecular weight of 501.03 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea is sourced from PubChem (CID 24959763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).