4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole

C6H6ClN3O2 — CID 54376868

IUPAC4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole
SMILESCn1cc(Cl)c(C=C[N+](=O)[O-])n1
InChIInChI=1S/C6H6ClN3O2/c1-9-4-5(7)6(8-9)2-3-10(11)12/h2-4H,1H3
InChIKeyUXDDKTTXEPTLFD-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.32
Rot. Bonds2

About 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole

4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole (PubChem CID 54376868) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole
PubChem CID54376868
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole
SMILESCn1cc(Cl)c(C=C[N+](=O)[O-])n1
InChIInChI=1S/C6H6ClN3O2/c1-9-4-5(7)6(8-9)2-3-10(11)12/h2-4H,1H3
InChIKeyUXDDKTTXEPTLFD-UHFFFAOYSA-N
XLogP1.32
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 51.32
H-Bond Donors ≤ 50
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 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole (CID 54376868) is 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole is Cn1cc(Cl)c(C=C[N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole?
The InChIKey is UXDDKTTXEPTLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c1-9-4-5(7)6(8-9)2-3-10(11)12/h2-4H,1H3.
What are the key properties of 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole?
4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole has a molecular weight of 187.59 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-(2-nitroethenyl)pyrazole is sourced from PubChem (CID 54376868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).