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

C23H20ClF3N4O2 — CID 112836032

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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