3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine

C10H16N4O3 — CID 62386722

IUPAC3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
SMILESCc1nn(CC2CCOCC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-7-9(14(15)16)10(11)13(12-7)6-8-2-4-17-5-3-8/h8H,2-6,11H2,1H3
InChIKeyHSGZHYDPJIAKKC-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.11
Rot. Bonds3

About 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine

3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine (PubChem CID 62386722) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
PubChem CID62386722
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
SMILESCc1nn(CC2CCOCC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-7-9(14(15)16)10(11)13(12-7)6-8-2-4-17-5-3-8/h8H,2-6,11H2,1H3
InChIKeyHSGZHYDPJIAKKC-UHFFFAOYSA-N
XLogP1.11
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
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 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine (CID 62386722) is 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine is Cc1nn(CC2CCOCC2)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine?
The InChIKey is HSGZHYDPJIAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7-9(14(15)16)10(11)13(12-7)6-8-2-4-17-5-3-8/h8H,2-6,11H2,1H3.
What are the key properties of 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine has a molecular weight of 240.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 62386722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).