4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile

C15H14F3N3 — CID 170855207

IUPAC4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCCCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H14F3N3/c1-2-3-6-21-10-12(9-20-21)13-5-4-11(8-19)7-14(13)15(16,17)18/h4-5,7,9-10H,2-3,6H2,1H3
InChIKeySOGWBXQPYZWIID-UHFFFAOYSA-N
MW293.29 g/mol
LogP4.24
Rot. Bonds4

About 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile

4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 170855207) has the molecular formula C15H14F3N3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID170855207
Molecular FormulaC15H14F3N3
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCCCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H14F3N3/c1-2-3-6-21-10-12(9-20-21)13-5-4-11(8-19)7-14(13)15(16,17)18/h4-5,7,9-10H,2-3,6H2,1H3
InChIKeySOGWBXQPYZWIID-UHFFFAOYSA-N
XLogP4.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile (CID 170855207) is 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile is CCCCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is SOGWBXQPYZWIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3/c1-2-3-6-21-10-12(9-20-21)13-5-4-11(8-19)7-14(13)15(16,17)18/h4-5,7,9-10H,2-3,6H2,1H3.
What are the key properties of 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 293.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170855207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).