(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine

C12H20N4O2 — CID 6275108

IUPAC(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C12H20N4O2/c1-12(2,3)11-10(16(17)18)9(15(6)13-11)7-8-14(4)5/h7-8H,1-6H3/b8-7+
InChIKeySXJBZGFBUCAQRP-BQYQJAHWSA-N
MW252.32 g/mol
LogP2.16
Rot. Bonds3

About (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine

(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine (PubChem CID 6275108) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
PubChem CID6275108
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C12H20N4O2/c1-12(2,3)11-10(16(17)18)9(15(6)13-11)7-8-14(4)5/h7-8H,1-6H3/b8-7+
InChIKeySXJBZGFBUCAQRP-BQYQJAHWSA-N
XLogP2.16
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 2805422
(E)-2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 5713969
3,5-Ditert-butyl-1-methyl-4-nitropyrazole
CID 2742107
(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine
CID 134096016
(E)-N,N-dimethyl-2-[2-methyl-4-nitro-5-(trifluoromethyl)pyrazol-3-yl]ethenamine
CID 134110862
3-Tert-butyl-1,5-dimethyl-4-nitrosopyrazole
CID 10487650
(Z)-2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 24209795
[2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)ethenyl]dimethylamine
CID 1482284
(E)-2-(2,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 1482285
(E,3Z)-2-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxyimino-N,N-dimethylprop-1-en-1-amine
CID 11288606
5-Tert-butyl-1,3-dimethyl-4-nitropyrazole
CID 59773479
3-Isopropyl-1,5-dimethyl-4-nitro-1H-pyrazole
CID 118344913

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine?
The IUPAC name of (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine (CID 6275108) is (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine is CN(C)/C=C/c1c([N+](=O)[O-])c(C(C)(C)C)nn1C.
What is the InChIKey of (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine?
The InChIKey is SXJBZGFBUCAQRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)11-10(16(17)18)9(15(6)13-11)7-8-14(4)5/h7-8H,1-6H3/b8-7+.
What are the key properties of (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine?
(E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine has a molecular weight of 252.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine is sourced from PubChem (CID 6275108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).