5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile

C14H15N5O2 — CID 10589184

IUPAC5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1N
InChIInChI=1S/C14H15N5O2/c1-14(2,3)18-13(16)11(8-15)12(17-18)9-4-6-10(7-5-9)19(20)21/h4-7H,16H2,1-3H3
InChIKeyGCVPPELPFBITDX-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.67
Rot. Bonds2

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

5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile (PubChem CID 10589184) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile
PubChem CID10589184
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1N
InChIInChI=1S/C14H15N5O2/c1-14(2,3)18-13(16)11(8-15)12(17-18)9-4-6-10(7-5-9)19(20)21/h4-7H,16H2,1-3H3
InChIKeyGCVPPELPFBITDX-UHFFFAOYSA-N
XLogP2.67
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.67
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-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile (CID 10589184) is 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile is CC(C)(C)n1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile?
The InChIKey is GCVPPELPFBITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2,3)18-13(16)11(8-15)12(17-18)9-4-6-10(7-5-9)19(20)21/h4-7H,16H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10589184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).