1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C19H23F3N4O3 — CID 71807793

IUPAC1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1OC
InChIInChI=1S/C19H23F3N4O3/c1-28-15-6-3-12(9-16(15)29-2)11-24-18(27)23-7-8-26-14(13-4-5-13)10-17(25-26)19(20,21)22/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H2,23,24,27)
InChIKeyXETZHDVBDSCGTO-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 71807793) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID71807793
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1OC
InChIInChI=1S/C19H23F3N4O3/c1-28-15-6-3-12(9-16(15)29-2)11-24-18(27)23-7-8-26-14(13-4-5-13)10-17(25-26)19(20,21)22/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H2,23,24,27)
InChIKeyXETZHDVBDSCGTO-UHFFFAOYSA-N
XLogP3.30
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121139555
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclobutanecarboxamide
CID 71807723
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4,5-triethoxybenzamide
CID 121139647
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51107745
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,6-difluorobenzamide
CID 121139543
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 121139706
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19563878
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 843513
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(4-chlorophenoxy)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 121139594

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 71807793) is 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1OC.
What is the InChIKey of 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is XETZHDVBDSCGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-28-15-6-3-12(9-16(15)29-2)11-24-18(27)23-7-8-26-14(13-4-5-13)10-17(25-26)19(20,21)22/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 412.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 71807793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).