5-(chloromethyl)-3-propyl-1H-pyrazole

C7H11ClN2 — CID 103027301

IUPAC5-(chloromethyl)-3-propyl-1H-pyrazole
SMILESCCCc1cc(CCl)[nH]n1
InChIInChI=1S/C7H11ClN2/c1-2-3-6-4-7(5-8)10-9-6/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyYQRWRFZDNARZBQ-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.10
Rot. Bonds3

About 5-(chloromethyl)-3-propyl-1H-pyrazole

5-(chloromethyl)-3-propyl-1H-pyrazole (PubChem CID 103027301) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-(chloromethyl)-3-propyl-1H-pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-propyl-1H-pyrazole
PubChem CID103027301
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name5-(chloromethyl)-3-propyl-1H-pyrazole
SMILESCCCc1cc(CCl)[nH]n1
InChIInChI=1S/C7H11ClN2/c1-2-3-6-4-7(5-8)10-9-6/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyYQRWRFZDNARZBQ-UHFFFAOYSA-N
XLogP2.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-(chloromethyl)-3-propyl-1H-pyrazole?
The IUPAC name of 5-(chloromethyl)-3-propyl-1H-pyrazole (CID 103027301) is 5-(chloromethyl)-3-propyl-1H-pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-propyl-1H-pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-propyl-1H-pyrazole is CCCc1cc(CCl)[nH]n1.
What is the InChIKey of 5-(chloromethyl)-3-propyl-1H-pyrazole?
The InChIKey is YQRWRFZDNARZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-2-3-6-4-7(5-8)10-9-6/h4H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 5-(chloromethyl)-3-propyl-1H-pyrazole?
5-(chloromethyl)-3-propyl-1H-pyrazole has a molecular weight of 158.63 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-propyl-1H-pyrazole is sourced from PubChem (CID 103027301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).