1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H24F3N5O2 — CID 118355905

IUPAC1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccccc3=O)c2)c1
InChIInChI=1S/C29H24F3N5O2/c30-29(31,32)26-17-25(37(35-26)23-8-3-5-20(15-23)18-33)28(39)34-22-7-4-6-21(16-22)24(13-12-19-10-11-19)36-14-2-1-9-27(36)38/h1-9,14-17,19,24H,10-13H2,(H,34,39)
InChIKeyOHBBZJFKTZTSRO-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.96
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355905) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355905
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccccc3=O)c2)c1
InChIInChI=1S/C29H24F3N5O2/c30-29(31,32)26-17-25(37(35-26)23-8-3-5-20(15-23)18-33)28(39)34-22-7-4-6-21(16-22)24(13-12-19-10-11-19)36-14-2-1-9-27(36)38/h1-9,14-17,19,24H,10-13H2,(H,34,39)
InChIKeyOHBBZJFKTZTSRO-UHFFFAOYSA-N
XLogP5.96
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355905) is 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccccc3=O)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OHBBZJFKTZTSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c30-29(31,32)26-17-25(37(35-26)23-8-3-5-20(15-23)18-33)28(39)34-22-7-4-6-21(16-22)24(13-12-19-10-11-19)36-14-2-1-9-27(36)38/h1-9,14-17,19,24H,10-13H2,(H,34,39).
What are the key properties of 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).