3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid

C12H8F3N3O2 — CID 66597404

IUPAC3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cn[nH]c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H7N3.C2HF3O2/c11-5-8-2-1-3-9(4-8)10-6-12-13-7-10;3-2(4,5)1(6)7/h1-4,6-7H,(H,12,13);(H,6,7)
InChIKeyRXIDZPSAUKZEFL-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.58
Rot. Bonds1

About 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid

3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597404) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID66597404
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cn[nH]c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H7N3.C2HF3O2/c11-5-8-2-1-3-9(4-8)10-6-12-13-7-10;3-2(4,5)1(6)7/h1-4,6-7H,(H,12,13);(H,6,7)
InChIKeyRXIDZPSAUKZEFL-UHFFFAOYSA-N
XLogP2.58
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
CID 121354891
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68905101
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297731
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid (CID 66597404) is 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(-c2cn[nH]c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RXIDZPSAUKZEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3.C2HF3O2/c11-5-8-2-1-3-9(4-8)10-6-12-13-7-10;3-2(4,5)1(6)7/h1-4,6-7H,(H,12,13);(H,6,7).
What are the key properties of 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid?
3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 283.21 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).