N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

C12H22N4O2 — CID 54950632

IUPACN-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCCCCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C12H22N4O2/c1-5-6-7-8-9(2)13-12-11(16(17)18)10(3)14-15(12)4/h9,13H,5-8H2,1-4H3
InChIKeyIPSDMNCSTNEBBB-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.02
Rot. Bonds7

About N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 54950632) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID54950632
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCCCCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C12H22N4O2/c1-5-6-7-8-9(2)13-12-11(16(17)18)10(3)14-15(12)4/h9,13H,5-8H2,1-4H3
InChIKeyIPSDMNCSTNEBBB-UHFFFAOYSA-N
XLogP3.02
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine
CID 95653134
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
CID 63756698
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (CID 54950632) is N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine is CCCCCC(C)Nc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is IPSDMNCSTNEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-6-7-8-9(2)13-12-11(16(17)18)10(3)14-15(12)4/h9,13H,5-8H2,1-4H3.
What are the key properties of N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 254.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 54950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).