5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

C14H13F3N4 — CID 10565707

IUPAC5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCC(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C14H13F3N4/c1-8(2)12-11(7-18)13(21-20-12)19-10-5-3-9(4-6-10)14(15,16)17/h3-6,8H,1-2H3,(H2,19,20,21)
InChIKeyOVHJOKHMABYQRA-UHFFFAOYSA-N
MW294.28 g/mol
LogP4.17
Rot. Bonds3

About 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10565707) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10565707
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCC(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C14H13F3N4/c1-8(2)12-11(7-18)13(21-20-12)19-10-5-3-9(4-6-10)14(15,16)17/h3-6,8H,1-2H3,(H2,19,20,21)
InChIKeyOVHJOKHMABYQRA-UHFFFAOYSA-N
XLogP4.17
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 10565707) is 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is CC(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is OVHJOKHMABYQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-8(2)12-11(7-18)13(21-20-12)19-10-5-3-9(4-6-10)14(15,16)17/h3-6,8H,1-2H3,(H2,19,20,21).
What are the key properties of 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 294.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10565707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).