3-chloro-4-nitro-2,3-dihydro-1H-pyrazole

C3H4ClN3O2 — CID 143338764

IUPAC3-chloro-4-nitro-2,3-dihydro-1H-pyrazole
SMILESO=[N+]([O-])C1=CNNC1Cl
InChIInChI=1S/C3H4ClN3O2/c4-3-2(7(8)9)1-5-6-3/h1,3,5-6H
InChIKeyKQCJQQNLEYDSRX-UHFFFAOYSA-N
MW149.54 g/mol
LogP-0.22
Rot. Bonds1

About 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole

3-chloro-4-nitro-2,3-dihydro-1H-pyrazole (PubChem CID 143338764) has the molecular formula C3H4ClN3O2 and a molecular weight of 149.54 g/mol. Its IUPAC name is 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole.

Molecular Properties

Compound Name3-chloro-4-nitro-2,3-dihydro-1H-pyrazole
PubChem CID143338764
Molecular FormulaC3H4ClN3O2
Molecular Weight149.54 g/mol
Exact Mass149.00
IUPAC Name3-chloro-4-nitro-2,3-dihydro-1H-pyrazole
SMILESO=[N+]([O-])C1=CNNC1Cl
InChIInChI=1S/C3H4ClN3O2/c4-3-2(7(8)9)1-5-6-3/h1,3,5-6H
InChIKeyKQCJQQNLEYDSRX-UHFFFAOYSA-N
XLogP-0.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.54
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole?
The IUPAC name of 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole (CID 143338764) is 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole.
What is the SMILES notation for 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole?
The canonical SMILES for 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole is O=[N+]([O-])C1=CNNC1Cl.
What is the InChIKey of 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole?
The InChIKey is KQCJQQNLEYDSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3O2/c4-3-2(7(8)9)1-5-6-3/h1,3,5-6H.
What are the key properties of 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole?
3-chloro-4-nitro-2,3-dihydro-1H-pyrazole has a molecular weight of 149.54 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-2,3-dihydro-1H-pyrazole is sourced from PubChem (CID 143338764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).