2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C14H16FN3 — CID 2987566

IUPAC2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccc(F)cc2)C(C)(C)C1
InChIInChI=1S/C14H16FN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyJWLAMZGVAKRUKS-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.25
Rot. Bonds2

About 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 2987566) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID2987566
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccc(F)cc2)C(C)(C)C1
InChIInChI=1S/C14H16FN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyJWLAMZGVAKRUKS-UHFFFAOYSA-N
XLogP3.25
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 2987566) is 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is CC1=NN(C(C#N)c2ccc(F)cc2)C(C)(C)C1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is JWLAMZGVAKRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 245.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 2987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).