1-(3-chloroprop-2-enyl)-3-methylpyrazole

C7H9ClN2 — CID 77037682

IUPAC1-(3-chloroprop-2-enyl)-3-methylpyrazole
SMILESCc1ccn(CC=CCl)n1
InChIInChI=1S/C7H9ClN2/c1-7-3-6-10(9-7)5-2-4-8/h2-4,6H,5H2,1H3
InChIKeyUKRNBEHQASGQJX-UHFFFAOYSA-N
MW156.62 g/mol
LogP1.94
Rot. Bonds2

About 1-(3-chloroprop-2-enyl)-3-methylpyrazole

1-(3-chloroprop-2-enyl)-3-methylpyrazole (PubChem CID 77037682) has the molecular formula C7H9ClN2 and a molecular weight of 156.62 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-3-methylpyrazole
PubChem CID77037682
Molecular FormulaC7H9ClN2
Molecular Weight156.62 g/mol
Exact Mass156.05
IUPAC Name1-(3-chloroprop-2-enyl)-3-methylpyrazole
SMILESCc1ccn(CC=CCl)n1
InChIInChI=1S/C7H9ClN2/c1-7-3-6-10(9-7)5-2-4-8/h2-4,6H,5H2,1H3
InChIKeyUKRNBEHQASGQJX-UHFFFAOYSA-N
XLogP1.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.62
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)-3-methylpyrazole?
The IUPAC name of 1-(3-chloroprop-2-enyl)-3-methylpyrazole (CID 77037682) is 1-(3-chloroprop-2-enyl)-3-methylpyrazole.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-3-methylpyrazole?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-3-methylpyrazole is Cc1ccn(CC=CCl)n1.
What is the InChIKey of 1-(3-chloroprop-2-enyl)-3-methylpyrazole?
The InChIKey is UKRNBEHQASGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2/c1-7-3-6-10(9-7)5-2-4-8/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-chloroprop-2-enyl)-3-methylpyrazole?
1-(3-chloroprop-2-enyl)-3-methylpyrazole has a molecular weight of 156.62 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)-3-methylpyrazole is sourced from PubChem (CID 77037682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).