3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine

C12H16N6O2 — CID 106896555

IUPAC3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1cccnn1
InChIInChI=1S/C12H16N6O2/c1-3-7-17-12(11(18(19)20)9(2)16-17)13-8-10-5-4-6-14-15-10/h4-6,13H,3,7-8H2,1-2H3
InChIKeyOCRKRKBGDVNHFB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.91
Rot. Bonds6

About 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine (PubChem CID 106896555) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
PubChem CID106896555
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1cccnn1
InChIInChI=1S/C12H16N6O2/c1-3-7-17-12(11(18(19)20)9(2)16-17)13-8-10-5-4-6-14-15-10/h4-6,13H,3,7-8H2,1-2H3
InChIKeyOCRKRKBGDVNHFB-UHFFFAOYSA-N
XLogP1.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 82874401
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
3-methyl-4-nitro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027020
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029720
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine (CID 106896555) is 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCc1cccnn1.
What is the InChIKey of 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine?
The InChIKey is OCRKRKBGDVNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-7-17-12(11(18(19)20)9(2)16-17)13-8-10-5-4-6-14-15-10/h4-6,13H,3,7-8H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine has a molecular weight of 276.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 106896555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).