5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile

C11H10N6O2 — CID 102795667

IUPAC5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
SMILESCNc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1C#N
InChIInChI=1S/C11H10N6O2/c1-14-11-9(6-12)10(13)16(15-11)7-3-2-4-8(5-7)17(18)19/h2-5H,13H2,1H3,(H,14,15)
InChIKeyNLMKXITXVLRECO-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.28
Rot. Bonds3

About 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile

5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile (PubChem CID 102795667) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
PubChem CID102795667
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
SMILESCNc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1C#N
InChIInChI=1S/C11H10N6O2/c1-14-11-9(6-12)10(13)16(15-11)7-3-2-4-8(5-7)17(18)19/h2-5H,13H2,1H3,(H,14,15)
InChIKeyNLMKXITXVLRECO-UHFFFAOYSA-N
XLogP1.28
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-amino-1-(3-chlorophenyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795584
4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
CID 116647241
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
CID 66991535
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
CID 38784646
2-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 65348974
5-amino-1-(3-cyanophenyl)-3-(cyclopropylamino)pyrazole-4-carbonitrile
CID 102795914
5-amino-3-(cyclopropylmethylamino)-1-(3-methylphenyl)pyrazole-4-carbonitrile
CID 102795569
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
5-amino-3-(cyclopropylamino)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 102796273
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile (CID 102795667) is 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile is CNc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile?
The InChIKey is NLMKXITXVLRECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c1-14-11-9(6-12)10(13)16(15-11)7-3-2-4-8(5-7)17(18)19/h2-5H,13H2,1H3,(H,14,15).
What are the key properties of 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile?
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102795667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).