5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid

C9H11N3O4 — CID 22277469

IUPAC5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H,10,11)(H,13,14)
InChIKeySMWXQIBNDLEDHD-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.67
Rot. Bonds3

About 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid

5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 22277469) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID22277469
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H,10,11)(H,13,14)
InChIKeySMWXQIBNDLEDHD-UHFFFAOYSA-N
XLogP1.67
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 22277469) is 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is SMWXQIBNDLEDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H,10,11)(H,13,14).
What are the key properties of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 22277469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).