1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

C25H30N4O — CID 10597258

IUPAC1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccn[nH]3)c2)C2CCCC2)c(C)c1
InChIInChI=1S/C25H30N4O/c1-17-13-18(2)24(19(3)14-17)27-25(30)29(22-9-4-5-10-22)16-20-7-6-8-21(15-20)23-11-12-26-28-23/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyOLAXTILXDRGITK-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.98
Rot. Bonds5

About 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10597258) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10597258
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccn[nH]3)c2)C2CCCC2)c(C)c1
InChIInChI=1S/C25H30N4O/c1-17-13-18(2)24(19(3)14-17)27-25(30)29(22-9-4-5-10-22)16-20-7-6-8-21(15-20)23-11-12-26-28-23/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyOLAXTILXDRGITK-UHFFFAOYSA-N
XLogP5.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10597258) is 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccn[nH]3)c2)C2CCCC2)c(C)c1.
What is the InChIKey of 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is OLAXTILXDRGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-17-13-18(2)24(19(3)14-17)27-25(30)29(22-9-4-5-10-22)16-20-7-6-8-21(15-20)23-11-12-26-28-23/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,26,28)(H,27,30).
What are the key properties of 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 402.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10597258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).