1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea

C22H26N4O2 — CID 42730466

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-5-28-18-13-11-16(12-14-18)23-21(27)24-20-15-19(22(2,3)4)25-26(20)17-9-7-6-8-10-17/h6-15H,5H2,1-4H3,(H2,23,24,27)
InChIKeyWLQMKQLZHQNFJT-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.21
Rot. Bonds5

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea (PubChem CID 42730466) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea
PubChem CID42730466
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-5-28-18-13-11-16(12-14-18)23-21(27)24-20-15-19(22(2,3)4)25-26(20)17-9-7-6-8-10-17/h6-15H,5H2,1-4H3,(H2,23,24,27)
InChIKeyWLQMKQLZHQNFJT-UHFFFAOYSA-N
XLogP5.21
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)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-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea (CID 42730466) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea?
The InChIKey is WLQMKQLZHQNFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-5-28-18-13-11-16(12-14-18)23-21(27)24-20-15-19(22(2,3)4)25-26(20)17-9-7-6-8-10-17/h6-15H,5H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea has a molecular weight of 378.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 42730466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).