3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile

C17H17F3N4 — CID 133485116

IUPAC3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCn1cc(CC2CCN(c3cc(C#N)ccc3C(F)(F)F)C2)cn1
InChIInChI=1S/C17H17F3N4/c1-23-10-14(9-22-23)6-13-4-5-24(11-13)16-7-12(8-21)2-3-15(16)17(18,19)20/h2-3,7,9-10,13H,4-6,11H2,1H3
InChIKeyXACUMVZYLNMMQN-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile

3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 133485116) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID133485116
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCn1cc(CC2CCN(c3cc(C#N)ccc3C(F)(F)F)C2)cn1
InChIInChI=1S/C17H17F3N4/c1-23-10-14(9-22-23)6-13-4-5-24(11-13)16-7-12(8-21)2-3-15(16)17(18,19)20/h2-3,7,9-10,13H,4-6,11H2,1H3
InChIKeyXACUMVZYLNMMQN-UHFFFAOYSA-N
XLogP3.38
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 129446262
1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
CID 133341878
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133341927
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75510072
6-chloro-2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile
CID 133341908
8-fluoro-2-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]quinoline
CID 133368525
7-chloro-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]quinoline
CID 133341876
4-methyl-2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 133342054
3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133341797

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile (CID 133485116) is 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile is Cn1cc(CC2CCN(c3cc(C#N)ccc3C(F)(F)F)C2)cn1.
What is the InChIKey of 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is XACUMVZYLNMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4/c1-23-10-14(9-22-23)6-13-4-5-24(11-13)16-7-12(8-21)2-3-15(16)17(18,19)20/h2-3,7,9-10,13H,4-6,11H2,1H3.
What are the key properties of 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile?
3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133485116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).