2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C15H19F3N4 — CID 11381393

IUPAC2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCn1nc(C(C)(C)C)cc1CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H19F3N4/c1-13(2,3)12-7-11(22(4)21-12)8-14(9-19,10-20)5-6-15(16,17)18/h7H,5-6,8H2,1-4H3
InChIKeyBWOIDIAUJAAJDP-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.64
Rot. Bonds4

About 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 11381393) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID11381393
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCn1nc(C(C)(C)C)cc1CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H19F3N4/c1-13(2,3)12-7-11(22(4)21-12)8-14(9-19,10-20)5-6-15(16,17)18/h7H,5-6,8H2,1-4H3
InChIKeyBWOIDIAUJAAJDP-UHFFFAOYSA-N
XLogP3.64
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-3,5-di-t-butylpyrazole
CID 145635
(1,3-Dimethyl-1H-pyrazol-5-yl)acetonitrile
CID 17750407
3,5-Ditert-butyl-1-propan-2-ylpyrazole
CID 2742034
2-(1,5-Dimethyl-1H-pyrazol-3-YL)acetonitrile
CID 53415552
1-Ethyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 20664188
1-Ethyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 20664190
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712423
2-[[3-Tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57736346
2-[(3-Tert-butyl-1-methylpyrazol-5-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57736371
1,5-Ditert-butyl-3-(trifluoromethyl)pyrazole
CID 57878203
1-(2,2-Difluoroethyl)-5-methyl-3-propan-2-ylpyrazole
CID 58029646
5-(1,1-Difluoroethyl)-1-methyl-3-propan-2-ylpyrazole
CID 58029780

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 11381393) is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is Cn1nc(C(C)(C)C)cc1CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is BWOIDIAUJAAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-13(2,3)12-7-11(22(4)21-12)8-14(9-19,10-20)5-6-15(16,17)18/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 312.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 11381393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).