1-benzyl-5-(1-chloroethyl)pyrazole

C12H13ClN2 — CID 121008900

IUPAC1-benzyl-5-(1-chloroethyl)pyrazole
SMILESCC(Cl)c1ccnn1Cc1ccccc1
InChIInChI=1S/C12H13ClN2/c1-10(13)12-7-8-14-15(12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyWVOWHPMBZSQYCZ-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.23
Rot. Bonds3

About 1-benzyl-5-(1-chloroethyl)pyrazole

1-benzyl-5-(1-chloroethyl)pyrazole (PubChem CID 121008900) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-benzyl-5-(1-chloroethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-5-(1-chloroethyl)pyrazole
PubChem CID121008900
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name1-benzyl-5-(1-chloroethyl)pyrazole
SMILESCC(Cl)c1ccnn1Cc1ccccc1
InChIInChI=1S/C12H13ClN2/c1-10(13)12-7-8-14-15(12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyWVOWHPMBZSQYCZ-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-5-nitropyrazole
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2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid
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2-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]propanamide
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2-benzyl-3-oxopyridazine-4-carboxylic acid
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1-benzyl-4-propan-2-ylpyrazol-5-amine
CID 126480379
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
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(2S)-N-(2-benzylpyrazol-3-yl)-2-phenoxypropanamide
CID 30804831
N-(2-benzylpyrazol-3-yl)-2-(3,5-dimethylphenoxy)propanamide
CID 45155186
5-methyl-1-(2-phenylethyl)pyrazole
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1-[(4-fluorophenyl)methyl]-5-methylpyrazole
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(1-chloroethyl)pyrazole?
The IUPAC name of 1-benzyl-5-(1-chloroethyl)pyrazole (CID 121008900) is 1-benzyl-5-(1-chloroethyl)pyrazole.
What is the SMILES notation for 1-benzyl-5-(1-chloroethyl)pyrazole?
The canonical SMILES for 1-benzyl-5-(1-chloroethyl)pyrazole is CC(Cl)c1ccnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(1-chloroethyl)pyrazole?
The InChIKey is WVOWHPMBZSQYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-10(13)12-7-8-14-15(12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-benzyl-5-(1-chloroethyl)pyrazole?
1-benzyl-5-(1-chloroethyl)pyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(1-chloroethyl)pyrazole is sourced from PubChem (CID 121008900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).