4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole

C8H11ClN2O — CID 116792629

IUPAC4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole
SMILESCn1cc(OC/C=C/CCl)cn1
InChIInChI=1S/C8H11ClN2O/c1-11-7-8(6-10-11)12-5-3-2-4-9/h2-3,6-7H,4-5H2,1H3/b3-2+
InChIKeyOPWHFCYMIYRYHH-NSCUHMNNSA-N
MW186.64 g/mol
LogP1.59
Rot. Bonds4

About 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole

4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole (PubChem CID 116792629) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole
PubChem CID116792629
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole
SMILESCn1cc(OC/C=C/CCl)cn1
InChIInChI=1S/C8H11ClN2O/c1-11-7-8(6-10-11)12-5-3-2-4-9/h2-3,6-7H,4-5H2,1H3/b3-2+
InChIKeyOPWHFCYMIYRYHH-NSCUHMNNSA-N
XLogP1.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethoxymethoxy)-1-methylpyrazole
CID 106931222
1-methyl-4-(2-phenoxyethoxy)pyrazole
CID 115753034
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CID 21465519
4-(1-methylpyrazol-4-yl)oxybutane-1-thiol
CID 116794342
3-chloro-4-[(1-methylpyrazol-4-yl)oxymethyl]pyridine
CID 116794133
1-methyl-4-(2-propoxyethoxy)pyrazole
CID 106458442
1-methyl-4-phenylmethoxypyrazole
CID 84661432
1-methyl-4-[2-(2-methylpropoxy)ethoxy]pyrazole
CID 106458443
2-methoxy-N-[2-(1-methylpyrazol-4-yl)oxyethyl]ethanamine
CID 116793733
4-bromo-1,3-dimethyl-5-[(1-methylpyrazol-4-yl)oxymethyl]pyrazole
CID 116794058
1-cyclopentyl-3-(1-methylpyrazol-4-yl)oxypropan-2-ol
CID 103160725
4-[(1-methylpyrazol-4-yl)oxymethyl]piperidine
CID 114608454

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole?
The IUPAC name of 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole (CID 116792629) is 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole is Cn1cc(OC/C=C/CCl)cn1.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole?
The InChIKey is OPWHFCYMIYRYHH-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-11-7-8(6-10-11)12-5-3-2-4-9/h2-3,6-7H,4-5H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole?
4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole has a molecular weight of 186.64 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enoxy]-1-methylpyrazole is sourced from PubChem (CID 116792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).