1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C17H21F3N4O2 — CID 2810119

IUPAC1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)22-15(25)21-14-12(10-6-8-11(26-5)9-7-10)13(17(18,19)20)23-24(14)4/h6-9H,1-5H3,(H2,21,22,25)
InChIKeyMFVAKNFMTKHOIC-UHFFFAOYSA-N
MW370.38 g/mol
LogP4.03
Rot. Bonds3

About 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 2810119) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID2810119
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)22-15(25)21-14-12(10-6-8-11(26-5)9-7-10)13(17(18,19)20)23-24(14)4/h6-9H,1-5H3,(H2,21,22,25)
InChIKeyMFVAKNFMTKHOIC-UHFFFAOYSA-N
XLogP4.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-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-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 2810119) is 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is MFVAKNFMTKHOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-16(2,3)22-15(25)21-14-12(10-6-8-11(26-5)9-7-10)13(17(18,19)20)23-24(14)4/h6-9H,1-5H3,(H2,21,22,25).
What are the key properties of 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 370.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 2810119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).