4-(chloromethyl)-1H-pyrazole

C4H5ClN2 — CID 18411593

IUPAC4-(chloromethyl)-1H-pyrazole
SMILESClCc1cn[nH]c1
InChIInChI=1S/C4H5ClN2/c5-1-4-2-6-7-3-4/h2-3H,1H2,(H,6,7)
InChIKeyCSRWSPHRKUSDRE-UHFFFAOYSA-N
MW116.55 g/mol
LogP1.15
Rot. Bonds1

About 4-(chloromethyl)-1H-pyrazole

4-(chloromethyl)-1H-pyrazole (PubChem CID 18411593) has the molecular formula C4H5ClN2 and a molecular weight of 116.55 g/mol. Its IUPAC name is 4-(chloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1H-pyrazole
PubChem CID18411593
Molecular FormulaC4H5ClN2
Molecular Weight116.55 g/mol
Exact Mass116.01
IUPAC Name4-(chloromethyl)-1H-pyrazole
SMILESClCc1cn[nH]c1
InChIInChI=1S/C4H5ClN2/c5-1-4-2-6-7-3-4/h2-3H,1H2,(H,6,7)
InChIKeyCSRWSPHRKUSDRE-UHFFFAOYSA-N
XLogP1.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.55
LogP ≤ 51.15
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 4-(chloromethyl)-1H-pyrazole?
The IUPAC name of 4-(chloromethyl)-1H-pyrazole (CID 18411593) is 4-(chloromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1H-pyrazole?
The canonical SMILES for 4-(chloromethyl)-1H-pyrazole is ClCc1cn[nH]c1.
What is the InChIKey of 4-(chloromethyl)-1H-pyrazole?
The InChIKey is CSRWSPHRKUSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-1-4-2-6-7-3-4/h2-3H,1H2,(H,6,7).
What are the key properties of 4-(chloromethyl)-1H-pyrazole?
4-(chloromethyl)-1H-pyrazole has a molecular weight of 116.55 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1H-pyrazole is sourced from PubChem (CID 18411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).