1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole

C8H11ClN2 — CID 103065804

IUPAC1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole
SMILESC=C(CCl)Cn1nccc1C
InChIInChI=1S/C8H11ClN2/c1-7(5-9)6-11-8(2)3-4-10-11/h3-4H,1,5-6H2,2H3
InChIKeyAMOKNYXRZHGCPQ-UHFFFAOYSA-N
MW170.64 g/mol
LogP1.99
Rot. Bonds3

About 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole

1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole (PubChem CID 103065804) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole
PubChem CID103065804
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole
SMILESC=C(CCl)Cn1nccc1C
InChIInChI=1S/C8H11ClN2/c1-7(5-9)6-11-8(2)3-4-10-11/h3-4H,1,5-6H2,2H3
InChIKeyAMOKNYXRZHGCPQ-UHFFFAOYSA-N
XLogP1.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746417
2-(5-methylpyrazol-1-yl)acetic acid
CID 7018400
2-(5-methylpyrazol-1-yl)acetyl iodide
CID 146992843
1-(4-fluoro-2-methylidenepent-3-enyl)-5-methylpyrazole
CID 123694896
N-(5-chloro-2-methylphenyl)-2-(5-methylpyrazol-1-yl)acetamide
CID 19522694
1-(2,2-dimethylpropyl)-5-methylpyrazole
CID 11858722
ethane;N-methyl-2-(5-methylpyrazol-1-yl)ethanamine
CID 156847760
N-(3,4-dichlorophenyl)-2-(5-methylpyrazol-1-yl)acetamide
CID 19522722
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19283450
1-[(4-fluorophenyl)methyl]-5-methylpyrazole
CID 63278751
2-(5-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 35762711
2-(5-methylpyrazol-1-yl)-N-(5-methyl-2-pyridinyl)acetamide
CID 35762634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole (CID 103065804) is 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole is C=C(CCl)Cn1nccc1C.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole?
The InChIKey is AMOKNYXRZHGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-7(5-9)6-11-8(2)3-4-10-11/h3-4H,1,5-6H2,2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole?
1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole has a molecular weight of 170.64 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-5-methylpyrazole is sourced from PubChem (CID 103065804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).