1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine

C12H20N4O2 — CID 106191284

IUPAC1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCC=C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-5-6-10-11(16(17)18)12(15(4)14-10)13-8-7-9(2)3/h7,13H,5-6,8H2,1-4H3
InChIKeyPEBFGVVTPXGTRJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.66
Rot. Bonds6

About 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine

1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine (PubChem CID 106191284) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
PubChem CID106191284
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCC=C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-5-6-10-11(16(17)18)12(15(4)14-10)13-8-7-9(2)3/h7,13H,5-6,8H2,1-4H3
InChIKeyPEBFGVVTPXGTRJ-UHFFFAOYSA-N
XLogP2.66
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 106277719
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696
1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 66016287

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine (CID 106191284) is 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCC=C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is PEBFGVVTPXGTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-6-10-11(16(17)18)12(15(4)14-10)13-8-7-9(2)3/h7,13H,5-6,8H2,1-4H3.
What are the key properties of 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine?
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 106191284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).