N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

C21H20ClF3N4O3 — CID 142379993

IUPACN-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(Cl)cc(NC(=O)C2=C(C(F)(F)F)N(c3ccc(OC)cc3)NC2)c1
InChIInChI=1S/C21H20ClF3N4O3/c1-3-18(30)27-13-8-12(22)9-14(10-13)28-20(31)17-11-26-29(19(17)21(23,24)25)15-4-6-16(32-2)7-5-15/h4-10,26H,3,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXGUAMMAVHXDPAH-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.48
Rot. Bonds6

About N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (PubChem CID 142379993) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
PubChem CID142379993
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC NameN-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCCC(=O)Nc1cc(Cl)cc(NC(=O)C2=C(C(F)(F)F)N(c3ccc(OC)cc3)NC2)c1
InChIInChI=1S/C21H20ClF3N4O3/c1-3-18(30)27-13-8-12(22)9-14(10-13)28-20(31)17-11-26-29(19(17)21(23,24)25)15-4-6-16(32-2)7-5-15/h4-10,26H,3,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXGUAMMAVHXDPAH-UHFFFAOYSA-N
XLogP4.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide 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 N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (CID 142379993) is N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is CCC(=O)Nc1cc(Cl)cc(NC(=O)C2=C(C(F)(F)F)N(c3ccc(OC)cc3)NC2)c1.
What is the InChIKey of N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The InChIKey is XGUAMMAVHXDPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-3-18(30)27-13-8-12(22)9-14(10-13)28-20(31)17-11-26-29(19(17)21(23,24)25)15-4-6-16(32-2)7-5-15/h4-10,26H,3,11H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide has a molecular weight of 468.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 142379993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).