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

C8H10N6O2 — CID 4767378

IUPACN-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine
SMILESCn1nccc1CNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N6O2/c1-13-6(2-3-11-13)4-9-8-7(14(15)16)5-10-12-8/h2-3,5H,4H2,1H3,(H2,9,10,12)
InChIKeyBTSCJZRVPQBALL-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.66
Rot. Bonds4

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

N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine (PubChem CID 4767378) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine
PubChem CID4767378
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine
SMILESCn1nccc1CNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N6O2/c1-13-6(2-3-11-13)4-9-8-7(14(15)16)5-10-12-8/h2-3,5H,4H2,1H3,(H2,9,10,12)
InChIKeyBTSCJZRVPQBALL-UHFFFAOYSA-N
XLogP0.66
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine (CID 4767378) is N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine is Cn1nccc1CNc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine?
The InChIKey is BTSCJZRVPQBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-13-6(2-3-11-13)4-9-8-7(14(15)16)5-10-12-8/h2-3,5H,4H2,1H3,(H2,9,10,12).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine?
N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine has a molecular weight of 222.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-amine is sourced from PubChem (CID 4767378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).