2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C9H11F3N4 — CID 64975150

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCc1n[nH]c(C)c1C(C#N)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-5-8(6(2)16-15-5)7(3-13)14-4-9(10,11)12/h7,14H,4H2,1-2H3,(H,15,16)
InChIKeyHNNDXKHSKKYEEE-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.74
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 64975150) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID64975150
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCc1n[nH]c(C)c1C(C#N)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-5-8(6(2)16-15-5)7(3-13)14-4-9(10,11)12/h7,14H,4H2,1-2H3,(H,15,16)
InChIKeyHNNDXKHSKKYEEE-UHFFFAOYSA-N
XLogP1.74
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 64975150) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is Cc1n[nH]c(C)c1C(C#N)NCC(F)(F)F.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is HNNDXKHSKKYEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-5-8(6(2)16-15-5)7(3-13)14-4-9(10,11)12/h7,14H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 232.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 64975150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).