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

C26H32N4O — CID 10573963

IUPAC1-cyclohexyl-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)C2CCCCC2)c(C)c1
InChIInChI=1S/C26H32N4O/c1-18-14-19(2)25(20(3)15-18)28-26(31)30(23-10-5-4-6-11-23)17-21-8-7-9-22(16-21)24-12-13-27-29-24/h7-9,12-16,23H,4-6,10-11,17H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyYYSCMSAFCLRSCE-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.37
Rot. Bonds5

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

1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10573963) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10573963
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-cyclohexyl-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)C2CCCCC2)c(C)c1
InChIInChI=1S/C26H32N4O/c1-18-14-19(2)25(20(3)15-18)28-26(31)30(23-10-5-4-6-11-23)17-21-8-7-9-22(16-21)24-12-13-27-29-24/h7-9,12-16,23H,4-6,10-11,17H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyYYSCMSAFCLRSCE-UHFFFAOYSA-N
XLogP6.37
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10573963) is 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cyclohexyl-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)C2CCCCC2)c(C)c1.
What is the InChIKey of 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is YYSCMSAFCLRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-14-19(2)25(20(3)15-18)28-26(31)30(23-10-5-4-6-11-23)17-21-8-7-9-22(16-21)24-12-13-27-29-24/h7-9,12-16,23H,4-6,10-11,17H2,1-3H3,(H,27,29)(H,28,31).
What are the key properties of 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 416.57 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10573963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).