1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

C27H34N4O — CID 10765097

IUPAC1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccn3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H34N4O/c1-20-17-21(2)26(22(3)18-20)29-27(32)30(24-9-6-4-5-7-10-24)19-23-11-13-25(14-12-23)31-16-8-15-28-31/h8,11-18,24H,4-7,9-10,19H2,1-3H3,(H,29,32)
InChIKeyWBDJZFPTCOPZKU-UHFFFAOYSA-N
MW430.60 g/mol
LogP6.55
Rot. Bonds5

About 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10765097) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10765097
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccn3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H34N4O/c1-20-17-21(2)26(22(3)18-20)29-27(32)30(24-9-6-4-5-7-10-24)19-23-11-13-25(14-12-23)31-16-8-15-28-31/h8,11-18,24H,4-7,9-10,19H2,1-3H3,(H,29,32)
InChIKeyWBDJZFPTCOPZKU-UHFFFAOYSA-N
XLogP6.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10765097) is 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccn3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is WBDJZFPTCOPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-20-17-21(2)26(22(3)18-20)29-27(32)30(24-9-6-4-5-7-10-24)19-23-11-13-25(14-12-23)31-16-8-15-28-31/h8,11-18,24H,4-7,9-10,19H2,1-3H3,(H,29,32).
What are the key properties of 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 430.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10765097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).