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

C27H28N4O — CID 10812268

IUPAC1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccccc2)Cc2cccc(-c3ccn[nH]3)c2)c(C)c1
InChIInChI=1S/C27H28N4O/c1-19-14-20(2)26(21(3)15-19)29-27(32)31(17-22-8-5-4-6-9-22)18-23-10-7-11-24(16-23)25-12-13-28-30-25/h4-16H,17-18H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyUULJGWKYDXORCV-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.24
Rot. Bonds6

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

1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10812268) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10812268
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccccc2)Cc2cccc(-c3ccn[nH]3)c2)c(C)c1
InChIInChI=1S/C27H28N4O/c1-19-14-20(2)26(21(3)15-19)29-27(32)31(17-22-8-5-4-6-9-22)18-23-10-7-11-24(16-23)25-12-13-28-30-25/h4-16H,17-18H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyUULJGWKYDXORCV-UHFFFAOYSA-N
XLogP6.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10812268) is 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccccc2)Cc2cccc(-c3ccn[nH]3)c2)c(C)c1.
What is the InChIKey of 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is UULJGWKYDXORCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-19-14-20(2)26(21(3)15-19)29-27(32)31(17-22-8-5-4-6-9-22)18-23-10-7-11-24(16-23)25-12-13-28-30-25/h4-16H,17-18H2,1-3H3,(H,28,30)(H,29,32).
What are the key properties of 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 424.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10812268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).