1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate

C7H9N3O4 — CID 174674931

IUPAC1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate
SMILESCC(Cc1[nH]ncc1[N+](=O)[O-])OC=O
InChIInChI=1S/C7H9N3O4/c1-5(14-4-11)2-6-7(10(12)13)3-8-9-6/h3-5H,2H2,1H3,(H,8,9)
InChIKeyWEVNHZNBPGQEAH-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.42
Rot. Bonds5

About 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate

1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate (PubChem CID 174674931) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate.

Molecular Properties

Compound Name1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate
PubChem CID174674931
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate
SMILESCC(Cc1[nH]ncc1[N+](=O)[O-])OC=O
InChIInChI=1S/C7H9N3O4/c1-5(14-4-11)2-6-7(10(12)13)3-8-9-6/h3-5H,2H2,1H3,(H,8,9)
InChIKeyWEVNHZNBPGQEAH-UHFFFAOYSA-N
XLogP0.42
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate?
The IUPAC name of 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate (CID 174674931) is 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate.
What is the SMILES notation for 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate?
The canonical SMILES for 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate is CC(Cc1[nH]ncc1[N+](=O)[O-])OC=O.
What is the InChIKey of 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate?
The InChIKey is WEVNHZNBPGQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-5(14-4-11)2-6-7(10(12)13)3-8-9-6/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate?
1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate has a molecular weight of 199.17 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate is sourced from PubChem (CID 174674931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).