1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

C19H27N7O — CID 3832723

IUPAC1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C19H27N7O/c1-18(2,3)12-19(4,5)22-17(27)21-14-10-20-25(11-14)13-26-16-9-7-6-8-15(16)23-24-26/h6-11H,12-13H2,1-5H3,(H2,21,22,27)
InChIKeySOMWPHILQFBLEQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.47
Rot. Bonds5

About 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 3832723) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID3832723
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C19H27N7O/c1-18(2,3)12-19(4,5)22-17(27)21-14-10-20-25(11-14)13-26-16-9-7-6-8-15(16)23-24-26/h6-11H,12-13H2,1-5H3,(H2,21,22,27)
InChIKeySOMWPHILQFBLEQ-UHFFFAOYSA-N
XLogP3.47
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 3832723) is 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is SOMWPHILQFBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-18(2,3)12-19(4,5)22-17(27)21-14-10-20-25(11-14)13-26-16-9-7-6-8-15(16)23-24-26/h6-11H,12-13H2,1-5H3,(H2,21,22,27).
What are the key properties of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 369.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 3832723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).