3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

C13H8F3N3 — CID 163286966

IUPAC3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H8F3N3/c14-13(15,16)12-10(8-17)11(18-19-12)7-6-9-4-2-1-3-5-9/h1-7H,(H,18,19)/b7-6+
InChIKeyQFSMQKSGGZSMFC-VOTSOKGWSA-N
MW263.22 g/mol
LogP3.47
Rot. Bonds2

About 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 163286966) has the molecular formula C13H8F3N3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
PubChem CID163286966
Molecular FormulaC13H8F3N3
Molecular Weight263.22 g/mol
Exact Mass263.07
IUPAC Name3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H8F3N3/c14-13(15,16)12-10(8-17)11(18-19-12)7-6-9-4-2-1-3-5-9/h1-7H,(H,18,19)/b7-6+
InChIKeyQFSMQKSGGZSMFC-VOTSOKGWSA-N
XLogP3.47
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile (CID 163286966) is 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile is N#Cc1c(/C=C/c2ccccc2)n[nH]c1C(F)(F)F.
What is the InChIKey of 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is QFSMQKSGGZSMFC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H8F3N3/c14-13(15,16)12-10(8-17)11(18-19-12)7-6-9-4-2-1-3-5-9/h1-7H,(H,18,19)/b7-6+.
What are the key properties of 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 263.22 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 163286966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).