3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine

C12H18N6O2 — CID 82874401

IUPAC3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1ccn(C)n1
InChIInChI=1S/C12H18N6O2/c1-4-6-17-12(11(18(19)20)9(2)14-17)13-8-10-5-7-16(3)15-10/h5,7,13H,4,6,8H2,1-3H3
InChIKeyIDFOTHLYDXQLGL-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.86
Rot. Bonds6

About 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine

3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine (PubChem CID 82874401) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
PubChem CID82874401
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1ccn(C)n1
InChIInChI=1S/C12H18N6O2/c1-4-6-17-12(11(18(19)20)9(2)14-17)13-8-10-5-7-16(3)15-10/h5,7,13H,4,6,8H2,1-3H3
InChIKeyIDFOTHLYDXQLGL-UHFFFAOYSA-N
XLogP1.86
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.86
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

N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106896555
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-4-nitro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027020
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029720
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
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine (CID 82874401) is 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCc1ccn(C)n1.
What is the InChIKey of 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is IDFOTHLYDXQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-6-17-12(11(18(19)20)9(2)14-17)13-8-10-5-7-16(3)15-10/h5,7,13H,4,6,8H2,1-3H3.
What are the key properties of 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 278.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 82874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).