N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C23H20ClF3N4O2 — CID 112836032

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1
InChIInChI=1S/C23H20ClF3N4O2/c1-2-20(32)29-15-8-9-18(24)19(11-15)30-22(33)17-12-28-31(21(17)13-6-7-13)16-5-3-4-14(10-16)23(25,26)27/h3-5,8-13H,2,6-7H2,1H3,(H,29,32)(H,30,33)
InChIKeyBOMFSRLYUVIXQV-UHFFFAOYSA-N
MW476.89 g/mol
LogP6.02
Rot. Bonds6

About N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 112836032) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID112836032
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1
InChIInChI=1S/C23H20ClF3N4O2/c1-2-20(32)29-15-8-9-18(24)19(11-15)30-22(33)17-12-28-31(21(17)13-6-7-13)16-5-3-4-14(10-16)23(25,26)27/h3-5,8-13H,2,6-7H2,1H3,(H,29,32)(H,30,33)
InChIKeyBOMFSRLYUVIXQV-UHFFFAOYSA-N
XLogP6.02
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819212
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819306
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
5-cyclopropyl-N-(2,5-diethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819242
5-cyclopropyl-N-(3-pyrazol-1-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55765982
5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55806994
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55608984
5-cyclopropyl-N-[4-(dimethylsulfamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819195
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119220762
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55799392

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 112836032) is N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is BOMFSRLYUVIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-2-20(32)29-15-8-9-18(24)19(11-15)30-22(33)17-12-28-31(21(17)13-6-7-13)16-5-3-4-14(10-16)23(25,26)27/h3-5,8-13H,2,6-7H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 476.89 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 112836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).