N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C12H21N5O3 — CID 119640665

IUPACN-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCC(N)(CC)CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C12H21N5O3/c1-5-12(13,6-2)7-14-11(18)10-9(17(19)20)8(3)15-16(10)4/h5-7,13H2,1-4H3,(H,14,18)
InChIKeyJXPOGANZCQEQEQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.88
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 119640665) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID119640665
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC NameN-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCC(N)(CC)CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C12H21N5O3/c1-5-12(13,6-2)7-14-11(18)10-9(17(19)20)8(3)15-16(10)4/h5-7,13H2,1-4H3,(H,14,18)
InChIKeyJXPOGANZCQEQEQ-UHFFFAOYSA-N
XLogP0.88
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19480855
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
N-(2-amino-2-ethylbutyl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 119643471
N'-hydroxy-1,3-dimethyl-4-nitropyrazole-5-carboximidamide
CID 154085797
N-(2-amino-2-ethylbutyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113283180
N-(2-amino-2-ethylbutyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 119643846
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 120604706

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 119640665) is N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is CCC(N)(CC)CNC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is JXPOGANZCQEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-5-12(13,6-2)7-14-11(18)10-9(17(19)20)8(3)15-16(10)4/h5-7,13H2,1-4H3,(H,14,18).
What are the key properties of N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 119640665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).