4-chloro-5-(chloromethyl)-1H-pyrazole

C4H4Cl2N2 — CID 70568186

IUPAC4-chloro-5-(chloromethyl)-1H-pyrazole
SMILESClCc1[nH]ncc1Cl
InChIInChI=1S/C4H4Cl2N2/c5-1-4-3(6)2-7-8-4/h2H,1H2,(H,7,8)
InChIKeyRNEREVSYEQTVCI-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.80
Rot. Bonds1

About 4-chloro-5-(chloromethyl)-1H-pyrazole

4-chloro-5-(chloromethyl)-1H-pyrazole (PubChem CID 70568186) has the molecular formula C4H4Cl2N2 and a molecular weight of 151.00 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-1H-pyrazole
PubChem CID70568186
Molecular FormulaC4H4Cl2N2
Molecular Weight151.00 g/mol
Exact Mass149.98
IUPAC Name4-chloro-5-(chloromethyl)-1H-pyrazole
SMILESClCc1[nH]ncc1Cl
InChIInChI=1S/C4H4Cl2N2/c5-1-4-3(6)2-7-8-4/h2H,1H2,(H,7,8)
InChIKeyRNEREVSYEQTVCI-UHFFFAOYSA-N
XLogP1.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.80
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-chloro-5-(chloromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-1H-pyrazole (CID 70568186) is 4-chloro-5-(chloromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-1H-pyrazole is ClCc1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-5-(chloromethyl)-1H-pyrazole?
The InChIKey is RNEREVSYEQTVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2/c5-1-4-3(6)2-7-8-4/h2H,1H2,(H,7,8).
What are the key properties of 4-chloro-5-(chloromethyl)-1H-pyrazole?
4-chloro-5-(chloromethyl)-1H-pyrazole has a molecular weight of 151.00 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-1H-pyrazole is sourced from PubChem (CID 70568186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).