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

C27H34N4O — CID 10717534

IUPAC1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccn[nH]3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H34N4O/c1-19-16-20(2)26(21(3)17-19)29-27(32)31(24-8-6-4-5-7-9-24)18-22-10-12-23(13-11-22)25-14-15-28-30-25/h10-17,24H,4-9,18H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyVEUUZNRZPWCSJQ-UHFFFAOYSA-N
MW430.60 g/mol
LogP6.76
Rot. Bonds5

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

1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10717534) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10717534
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccn[nH]3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H34N4O/c1-19-16-20(2)26(21(3)17-19)29-27(32)31(24-8-6-4-5-7-9-24)18-22-10-12-23(13-11-22)25-14-15-28-30-25/h10-17,24H,4-9,18H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyVEUUZNRZPWCSJQ-UHFFFAOYSA-N
XLogP6.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10717534) is 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccn[nH]3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is VEUUZNRZPWCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-19-16-20(2)26(21(3)17-19)29-27(32)31(24-8-6-4-5-7-9-24)18-22-10-12-23(13-11-22)25-14-15-28-30-25/h10-17,24H,4-9,18H2,1-3H3,(H,28,30)(H,29,32).
What are the key properties of 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 430.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10717534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).