N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine

C12H22N4O2 — CID 66017358

IUPACN-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
SMILESCCCc1nn(C)c(C(C)C(C)NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N4O2/c1-6-7-10-12(16(17)18)11(15(5)14-10)8(2)9(3)13-4/h8-9,13H,6-7H2,1-5H3
InChIKeySGDHTTHXQVCWRD-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.99
Rot. Bonds6

About N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine

N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine (PubChem CID 66017358) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
PubChem CID66017358
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
SMILESCCCc1nn(C)c(C(C)C(C)NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N4O2/c1-6-7-10-12(16(17)18)11(15(5)14-10)8(2)9(3)13-4/h8-9,13H,6-7H2,1-5H3
InChIKeySGDHTTHXQVCWRD-UHFFFAOYSA-N
XLogP1.99
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
CID 66018722
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66019999
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine?
The IUPAC name of N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine (CID 66017358) is N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine.
What is the SMILES notation for N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine?
The canonical SMILES for N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine is CCCc1nn(C)c(C(C)C(C)NC)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine?
The InChIKey is SGDHTTHXQVCWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-6-7-10-12(16(17)18)11(15(5)14-10)8(2)9(3)13-4/h8-9,13H,6-7H2,1-5H3.
What are the key properties of N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine?
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine has a molecular weight of 254.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine is sourced from PubChem (CID 66017358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).