1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea

C21H22F2N4O2 — CID 143256319

IUPAC1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(OC)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-3-4-7-14-12-19(27(26-14)15-8-5-9-16(13-15)29-2)25-21(28)24-18-11-6-10-17(22)20(18)23/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25,28)
InChIKeyPRXMUTKSMYWUPM-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.15
Rot. Bonds7

About 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea

1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea (PubChem CID 143256319) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
PubChem CID143256319
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(OC)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-3-4-7-14-12-19(27(26-14)15-8-5-9-16(13-15)29-2)25-21(28)24-18-11-6-10-17(22)20(18)23/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25,28)
InChIKeyPRXMUTKSMYWUPM-UHFFFAOYSA-N
XLogP5.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)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-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The IUPAC name of 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea (CID 143256319) is 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea.
What is the SMILES notation for 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The canonical SMILES for 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea is CCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(OC)c2)n1.
What is the InChIKey of 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The InChIKey is PRXMUTKSMYWUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-3-4-7-14-12-19(27(26-14)15-8-5-9-16(13-15)29-2)25-21(28)24-18-11-6-10-17(22)20(18)23/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea has a molecular weight of 400.43 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea is sourced from PubChem (CID 143256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).