5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile

C12H11N5O2 — CID 66991535

IUPAC5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
SMILESCn1nc(Cc2cccc([N+](=O)[O-])c2)c(C#N)c1N
InChIInChI=1S/C12H11N5O2/c1-16-12(14)10(7-13)11(15-16)6-8-3-2-4-9(5-8)17(18)19/h2-5H,6,14H2,1H3
InChIKeyOUWKCISCUVRJOC-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.37
Rot. Bonds3

About 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile

5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 66991535) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID66991535
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
SMILESCn1nc(Cc2cccc([N+](=O)[O-])c2)c(C#N)c1N
InChIInChI=1S/C12H11N5O2/c1-16-12(14)10(7-13)11(15-16)6-8-3-2-4-9(5-8)17(18)19/h2-5H,6,14H2,1H3
InChIKeyOUWKCISCUVRJOC-UHFFFAOYSA-N
XLogP1.37
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.37
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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Related Compounds

1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
CID 102795667
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135815251
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
CID 161470493

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile (CID 66991535) is 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile is Cn1nc(Cc2cccc([N+](=O)[O-])c2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is OUWKCISCUVRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-16-12(14)10(7-13)11(15-16)6-8-3-2-4-9(5-8)17(18)19/h2-5H,6,14H2,1H3.
What are the key properties of 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 257.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 66991535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).