3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

C20H21F3N4O — CID 45110217

IUPAC3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NCCC(F)(F)F
InChIInChI=1S/C20H21F3N4O/c1-12(2)27-18(19(28)25-10-9-20(21,22)23)16(14-7-8-14)17(26-27)15-5-3-13(11-24)4-6-15/h3-6,12,14H,7-10H2,1-2H3,(H,25,28)
InChIKeyWHUHOJGJYFZXDS-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.56
Rot. Bonds6

About 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (PubChem CID 45110217) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
PubChem CID45110217
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NCCC(F)(F)F
InChIInChI=1S/C20H21F3N4O/c1-12(2)27-18(19(28)25-10-9-20(21,22)23)16(14-7-8-14)17(26-27)15-5-3-13(11-24)4-6-15/h3-6,12,14H,7-10H2,1-2H3,(H,25,28)
InChIKeyWHUHOJGJYFZXDS-UHFFFAOYSA-N
XLogP4.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (CID 45110217) is 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is CC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NCCC(F)(F)F.
What is the InChIKey of 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The InChIKey is WHUHOJGJYFZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12(2)27-18(19(28)25-10-9-20(21,22)23)16(14-7-8-14)17(26-27)15-5-3-13(11-24)4-6-15/h3-6,12,14H,7-10H2,1-2H3,(H,25,28).
What are the key properties of 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 45110217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).