3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile

C13H8F6N4 — CID 10711746

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H8F6N4/c1-6-10(5-20)11(23-22-6)21-9-3-7(12(14,15)16)2-8(4-9)13(17,18)19/h2-4H,1H3,(H2,21,22,23)
InChIKeyJYZNGTJKXSBKKJ-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.37
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile

3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 10711746) has the molecular formula C13H8F6N4 and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID10711746
Molecular FormulaC13H8F6N4
Molecular Weight334.22 g/mol
Exact Mass334.07
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H8F6N4/c1-6-10(5-20)11(23-22-6)21-9-3-7(12(14,15)16)2-8(4-9)13(17,18)19/h2-4H,1H3,(H2,21,22,23)
InChIKeyJYZNGTJKXSBKKJ-UHFFFAOYSA-N
XLogP4.37
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile (CID 10711746) is 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is JYZNGTJKXSBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N4/c1-6-10(5-20)11(23-22-6)21-9-3-7(12(14,15)16)2-8(4-9)13(17,18)19/h2-4H,1H3,(H2,21,22,23).
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 334.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).