1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride

C7H12Cl2N2 — CID 23149178

IUPAC1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride
SMILESCC(C)c1ccn(CCl)n1.Cl
InChIInChI=1S/C7H11ClN2.ClH/c1-6(2)7-3-4-10(5-8)9-7;/h3-4,6H,5H2,1-2H3;1H
InChIKeyQQHABCKJFQTCEG-UHFFFAOYSA-N
MW195.09 g/mol
LogP2.62
Rot. Bonds2

About 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride

1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride (PubChem CID 23149178) has the molecular formula C7H12Cl2N2 and a molecular weight of 195.09 g/mol. Its IUPAC name is 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride.

Molecular Properties

Compound Name1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride
PubChem CID23149178
Molecular FormulaC7H12Cl2N2
Molecular Weight195.09 g/mol
Exact Mass194.04
IUPAC Name1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride
SMILESCC(C)c1ccn(CCl)n1.Cl
InChIInChI=1S/C7H11ClN2.ClH/c1-6(2)7-3-4-10(5-8)9-7;/h3-4,6H,5H2,1-2H3;1H
InChIKeyQQHABCKJFQTCEG-UHFFFAOYSA-N
XLogP2.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride?
The IUPAC name of 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride (CID 23149178) is 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride.
What is the SMILES notation for 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride?
The canonical SMILES for 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride is CC(C)c1ccn(CCl)n1.Cl.
What is the InChIKey of 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride?
The InChIKey is QQHABCKJFQTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2.ClH/c1-6(2)7-3-4-10(5-8)9-7;/h3-4,6H,5H2,1-2H3;1H.
What are the key properties of 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride?
1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride has a molecular weight of 195.09 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-propan-2-ylpyrazole;hydrochloride is sourced from PubChem (CID 23149178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).