5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

C13H12F3N5 — CID 102796740

IUPAC5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2cc(F)c(F)c(F)c2)c(N)c1C#N
InChIInChI=1S/C13H12F3N5/c1-6(2)19-13-8(5-17)12(18)21(20-13)7-3-9(14)11(16)10(15)4-7/h3-4,6H,18H2,1-2H3,(H,19,20)
InChIKeyPZMJXDLFKHOFRY-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.56
Rot. Bonds3

About 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (PubChem CID 102796740) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
PubChem CID102796740
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2cc(F)c(F)c(F)c2)c(N)c1C#N
InChIInChI=1S/C13H12F3N5/c1-6(2)19-13-8(5-17)12(18)21(20-13)7-3-9(14)11(16)10(15)4-7/h3-4,6H,18H2,1-2H3,(H,19,20)
InChIKeyPZMJXDLFKHOFRY-UHFFFAOYSA-N
XLogP2.56
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (CID 102796740) is 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is CC(C)Nc1nn(-c2cc(F)c(F)c(F)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The InChIKey is PZMJXDLFKHOFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-6(2)19-13-8(5-17)12(18)21(20-13)7-3-9(14)11(16)10(15)4-7/h3-4,6H,18H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).