2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H11F3N4 — CID 88926811

IUPAC2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cnn(CC(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c1-9-4-17-18(5-9)8-10(6-15,7-16)2-3-11(12,13)14/h4-5H,2-3,8H2,1H3
InChIKeyAPYCHJYORYLADB-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.57
Rot. Bonds4

About 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 88926811) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID88926811
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cnn(CC(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c1-9-4-17-18(5-9)8-10(6-15,7-16)2-3-11(12,13)14/h4-5H,2-3,8H2,1H3
InChIKeyAPYCHJYORYLADB-UHFFFAOYSA-N
XLogP2.57
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,4-Difluorocyclohexyl)methyl]pyrazole-4-carbonitrile
CID 126790427
1-(2-Methylpropyl)-4-(trifluoromethyl)pyrazole
CID 20696771
5,5,5-Trifluoro-2-isocyano-2-[(4-methylpyrazol-1-yl)methyl]pentanenitrile
CID 57712384
2-[(4-Bromopyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712403
5,5,5-Trifluoro-2-[(4-iodopyrazol-1-yl)methyl]-2-isocyanopentanenitrile
CID 57712405
5,5,5-Trifluoro-2-isocyano-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]pentanenitrile
CID 57712428
1-(2,2-Difluoroethyl)-4-methylpyrazole
CID 58206233
1-(2-Cyclopropyl-2,2-difluoroethyl)-4-methylpyrazole
CID 58496302
4-Tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 59623701
2-[4-(Trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 64179089
1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 66509392
2-[4-(4-Methylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetonitrile
CID 68230920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 88926811) is 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is Cc1cnn(CC(C#N)(C#N)CCC(F)(F)F)c1.
What is the InChIKey of 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is APYCHJYORYLADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-9-4-17-18(5-9)8-10(6-15,7-16)2-3-11(12,13)14/h4-5H,2-3,8H2,1H3.
What are the key properties of 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 256.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 88926811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).