4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile

C14H13F3N4 — CID 61461152

IUPAC4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4/c1-10(9-21-6-2-5-19-21)20-12-4-3-11(8-18)13(7-12)14(15,16)17/h2-7,10,20H,9H2,1H3
InChIKeyKWLDFLYAVJODNK-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.27
Rot. Bonds4

About 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile

4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 61461152) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID61461152
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4/c1-10(9-21-6-2-5-19-21)20-12-4-3-11(8-18)13(7-12)14(15,16)17/h2-7,10,20H,9H2,1H3
InChIKeyKWLDFLYAVJODNK-UHFFFAOYSA-N
XLogP3.27
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile (CID 61461152) is 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile is CC(Cn1cccn1)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KWLDFLYAVJODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-10(9-21-6-2-5-19-21)20-12-4-3-11(8-18)13(7-12)14(15,16)17/h2-7,10,20H,9H2,1H3.
What are the key properties of 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).