1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine

C12H18N6O2 — CID 82873141

IUPAC1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(17(4)15-10)13-7-9-5-6-16(3)14-9/h5-6,8,13H,7H2,1-4H3
InChIKeyBBLYCXFOSMUAJF-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.80
Rot. Bonds5

About 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine

1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 82873141) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID82873141
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(17(4)15-10)13-7-9-5-6-16(3)14-9/h5-6,8,13H,7H2,1-4H3
InChIKeyBBLYCXFOSMUAJF-UHFFFAOYSA-N
XLogP1.80
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.80
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-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
CID 66018784
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 82874401
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106373800
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017042
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
3-ethyl-1-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyrazol-5-amine
CID 104626425
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 82873141) is 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(C)c(NCc2ccn(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is BBLYCXFOSMUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-8(2)10-11(18(19)20)12(17(4)15-10)13-7-9-5-6-16(3)14-9/h5-6,8,13H,7H2,1-4H3.
What are the key properties of 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 278.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 82873141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).