5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

C10H5F3N4 — CID 79194059

IUPAC5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cc(F)c(F)c(F)c2)c1N
InChIInChI=1S/C10H5F3N4/c11-7-1-6(2-8(12)9(7)13)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2
InChIKeyNRSXZTZALHSHAZ-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.74
Rot. Bonds1

About 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (PubChem CID 79194059) has the molecular formula C10H5F3N4 and a molecular weight of 238.17 g/mol. Its IUPAC name is 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
PubChem CID79194059
Molecular FormulaC10H5F3N4
Molecular Weight238.17 g/mol
Exact Mass238.05
IUPAC Name5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cc(F)c(F)c(F)c2)c1N
InChIInChI=1S/C10H5F3N4/c11-7-1-6(2-8(12)9(7)13)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2
InChIKeyNRSXZTZALHSHAZ-UHFFFAOYSA-N
XLogP1.74
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (CID 79194059) is 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2cc(F)c(F)c(F)c2)c1N.
What is the InChIKey of 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The InChIKey is NRSXZTZALHSHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4/c11-7-1-6(2-8(12)9(7)13)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2.
What are the key properties of 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile has a molecular weight of 238.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 79194059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).