4-chloro-1-(chloromethyl)pyrazole

C4H4Cl2N2 — CID 7018550

IUPAC4-chloro-1-(chloromethyl)pyrazole
SMILESClCn1cc(Cl)cn1
InChIInChI=1S/C4H4Cl2N2/c5-3-8-2-4(6)1-7-8/h1-2H,3H2
InChIKeyLXKMEOQFIAJJHC-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.73
Rot. Bonds1

About 4-chloro-1-(chloromethyl)pyrazole

4-chloro-1-(chloromethyl)pyrazole (PubChem CID 7018550) has the molecular formula C4H4Cl2N2 and a molecular weight of 151.00 g/mol. Its IUPAC name is 4-chloro-1-(chloromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-(chloromethyl)pyrazole
PubChem CID7018550
Molecular FormulaC4H4Cl2N2
Molecular Weight151.00 g/mol
Exact Mass149.98
IUPAC Name4-chloro-1-(chloromethyl)pyrazole
SMILESClCn1cc(Cl)cn1
InChIInChI=1S/C4H4Cl2N2/c5-3-8-2-4(6)1-7-8/h1-2H,3H2
InChIKeyLXKMEOQFIAJJHC-UHFFFAOYSA-N
XLogP1.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 642214
CID 642214
CID 13844024
CID 13844024
CID 12248303
CID 12248303
CID 19619542
CID 19619542
CID 4711796
CID 4711796
CID 7019315
CID 7019315
CID 50988852
CID 50988852
CID 56773739
CID 56773739
CID 83382775
CID 83382775
CID 170913930
CID 170913930
CID 12248302
CID 12248302
CID 19616568
CID 19616568

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(chloromethyl)pyrazole?
The IUPAC name of 4-chloro-1-(chloromethyl)pyrazole (CID 7018550) is 4-chloro-1-(chloromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-(chloromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-(chloromethyl)pyrazole is ClCn1cc(Cl)cn1.
What is the InChIKey of 4-chloro-1-(chloromethyl)pyrazole?
The InChIKey is LXKMEOQFIAJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2/c5-3-8-2-4(6)1-7-8/h1-2H,3H2.
What are the key properties of 4-chloro-1-(chloromethyl)pyrazole?
4-chloro-1-(chloromethyl)pyrazole has a molecular weight of 151.00 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(chloromethyl)pyrazole is sourced from PubChem (CID 7018550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).