5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile

C15H8F3N7O3 — CID 2809050

IUPAC5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1N
InChIInChI=1S/C15H8F3N7O3/c16-15(17,18)12-11(14(26)24-13(20)8(5-19)6-21-24)7-22-23(12)9-1-3-10(4-2-9)25(27)28/h1-4,6-7H,20H2
InChIKeyNYSMPWGBMVJQJN-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.14
Rot. Bonds3

About 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile

5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile (PubChem CID 2809050) has the molecular formula C15H8F3N7O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
PubChem CID2809050
Molecular FormulaC15H8F3N7O3
Molecular Weight391.27 g/mol
Exact Mass391.06
IUPAC Name5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1N
InChIInChI=1S/C15H8F3N7O3/c16-15(17,18)12-11(14(26)24-13(20)8(5-19)6-21-24)7-22-23(12)9-1-3-10(4-2-9)25(27)28/h1-4,6-7H,20H2
InChIKeyNYSMPWGBMVJQJN-UHFFFAOYSA-N
XLogP2.14
TPSA145.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134041684
4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 66442429
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175047452
5-amino-1-(1H-pyrrole-2-carbonyl)pyrazole-4-carbonitrile
CID 110470791
N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 6733302
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 1479393
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile (CID 2809050) is 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1N.
What is the InChIKey of 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is NYSMPWGBMVJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N7O3/c16-15(17,18)12-11(14(26)24-13(20)8(5-19)6-21-24)7-22-23(12)9-1-3-10(4-2-9)25(27)28/h1-4,6-7H,20H2.
What are the key properties of 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile?
5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 391.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 2809050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).