5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide

C15H13F3N4O — CID 70492108

IUPAC5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide
SMILESN#CCC(Cc1cccc(C(F)(F)F)c1)c1[nH]ncc1C(N)=O
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)11-3-1-2-9(7-11)6-10(4-5-19)13-12(14(20)23)8-21-22-13/h1-3,7-8,10H,4,6H2,(H2,20,23)(H,21,22)
InChIKeyGFZCTUNIDWTLCG-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.77
Rot. Bonds5

About 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide

5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide (PubChem CID 70492108) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide
PubChem CID70492108
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide
SMILESN#CCC(Cc1cccc(C(F)(F)F)c1)c1[nH]ncc1C(N)=O
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)11-3-1-2-9(7-11)6-10(4-5-19)13-12(14(20)23)8-21-22-13/h1-3,7-8,10H,4,6H2,(H2,20,23)(H,21,22)
InChIKeyGFZCTUNIDWTLCG-UHFFFAOYSA-N
XLogP2.77
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 166196863
5-cyano-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 70503319
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
5-amino-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 43337163
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide (CID 70492108) is 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide is N#CCC(Cc1cccc(C(F)(F)F)c1)c1[nH]ncc1C(N)=O.
What is the InChIKey of 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is GFZCTUNIDWTLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-15(17,18)11-3-1-2-9(7-11)6-10(4-5-19)13-12(14(20)23)8-21-22-13/h1-3,7-8,10H,4,6H2,(H2,20,23)(H,21,22).
What are the key properties of 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide?
5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 322.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyano-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 70492108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).