5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C11H6F3N5O2 — CID 2797272

IUPAC5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
InChIKeyCHSSXZWQMONVKB-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.25
Rot. Bonds2

About 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 2797272) has the molecular formula C11H6F3N5O2 and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID2797272
Molecular FormulaC11H6F3N5O2
Molecular Weight297.20 g/mol
Exact Mass297.05
IUPAC Name5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
InChIKeyCHSSXZWQMONVKB-UHFFFAOYSA-N
XLogP2.25
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 2797272) is 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N.
What is the InChIKey of 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is CHSSXZWQMONVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2.
What are the key properties of 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 297.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 2797272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).