1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

C20H18ClF3N4O3 — CID 70816648

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H18ClF3N4O3/c1-30-16-7-6-13(9-17(16)31-2)26-19(29)25-11-15-10-18(20(22,23)24)27-28(15)14-5-3-4-12(21)8-14/h3-10H,11H2,1-2H3,(H2,25,26,29)
InChIKeyIVRJYNUOUVXWCH-UHFFFAOYSA-N
MW454.84 g/mol
LogP4.88
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 70816648) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID70816648
Molecular FormulaC20H18ClF3N4O3
Molecular Weight454.84 g/mol
Exact Mass454.10
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H18ClF3N4O3/c1-30-16-7-6-13(9-17(16)31-2)26-19(29)25-11-15-10-18(20(22,23)24)27-28(15)14-5-3-4-12(21)8-14/h3-10H,11H2,1-2H3,(H2,25,26,29)
InChIKeyIVRJYNUOUVXWCH-UHFFFAOYSA-N
XLogP4.88
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)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-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (CID 70816648) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1OC.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is IVRJYNUOUVXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3/c1-30-16-7-6-13(9-17(16)31-2)26-19(29)25-11-15-10-18(20(22,23)24)27-28(15)14-5-3-4-12(21)8-14/h3-10H,11H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 454.84 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 70816648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).