1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea

C17H21ClF3N5O — CID 21104972

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H21ClF3N5O/c1-3-25(4-2)10-9-22-16(27)24-14-11-23-26(15(14)17(19,20)21)13-7-5-12(18)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H2,22,24,27)
InChIKeyJPXOSWHPPRZANS-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.01
Rot. Bonds7

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea (PubChem CID 21104972) has the molecular formula C17H21ClF3N5O and a molecular weight of 403.84 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea
PubChem CID21104972
Molecular FormulaC17H21ClF3N5O
Molecular Weight403.84 g/mol
Exact Mass403.14
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H21ClF3N5O/c1-3-25(4-2)10-9-22-16(27)24-14-11-23-26(15(14)17(19,20)21)13-7-5-12(18)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H2,22,24,27)
InChIKeyJPXOSWHPPRZANS-UHFFFAOYSA-N
XLogP4.01
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]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-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea (CID 21104972) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea?
The InChIKey is JPXOSWHPPRZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N5O/c1-3-25(4-2)10-9-22-16(27)24-14-11-23-26(15(14)17(19,20)21)13-7-5-12(18)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea has a molecular weight of 403.84 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 21104972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).