2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol

C7H11N3O4 — CID 118318120

IUPAC2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol
SMILESCn1cc(C(CO)(CO)[N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O4/c1-9-3-6(2-8-9)7(4-11,5-12)10(13)14/h2-3,11-12H,4-5H2,1H3
InChIKeyOXWDEPSFVVISRP-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.12
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol

2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol (PubChem CID 118318120) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol
PubChem CID118318120
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol
SMILESCn1cc(C(CO)(CO)[N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O4/c1-9-3-6(2-8-9)7(4-11,5-12)10(13)14/h2-3,11-12H,4-5H2,1H3
InChIKeyOXWDEPSFVVISRP-UHFFFAOYSA-N
XLogP-1.12
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.12
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 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol (CID 118318120) is 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol is Cn1cc(C(CO)(CO)[N+](=O)[O-])cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol?
The InChIKey is OXWDEPSFVVISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-9-3-6(2-8-9)7(4-11,5-12)10(13)14/h2-3,11-12H,4-5H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol?
2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol has a molecular weight of 201.18 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 118318120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).