4-(2-chloroethyl)-1H-pyrazole;hydrochloride

C5H8Cl2N2 — CID 19068893

IUPAC4-(2-chloroethyl)-1H-pyrazole;hydrochloride
SMILESCl.ClCCc1cn[nH]c1
InChIInChI=1S/C5H7ClN2.ClH/c6-2-1-5-3-7-8-4-5;/h3-4H,1-2H2,(H,7,8);1H
InChIKeyPDBAJMNLLXCMAM-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.61
Rot. Bonds2

About 4-(2-chloroethyl)-1H-pyrazole;hydrochloride

4-(2-chloroethyl)-1H-pyrazole;hydrochloride (PubChem CID 19068893) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name4-(2-chloroethyl)-1H-pyrazole;hydrochloride
PubChem CID19068893
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Name4-(2-chloroethyl)-1H-pyrazole;hydrochloride
SMILESCl.ClCCc1cn[nH]c1
InChIInChI=1S/C5H7ClN2.ClH/c6-2-1-5-3-7-8-4-5;/h3-4H,1-2H2,(H,7,8);1H
InChIKeyPDBAJMNLLXCMAM-UHFFFAOYSA-N
XLogP1.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropyl)-1H-pyrazole
CID 19068889
4-(beta-Aminoethyl)pyrazole
CID 151416
4-(Chloromethyl)-1H-pyrazole
CID 18411593
4-Ethyl-1H-pyrazole
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4-(tert-Butyl)-1H-pyrazole
CID 14969657
4-(chloromethyl)-1H-pyrazole hydrochloride
CID 18411592
4-(2-Chloroethyl)-1H-pyrazole
CID 19068894
2-(1H-pyrazol-4-yl)ethanamine dihydrochloride
CID 22451950
3-(1H-pyrazol-4-yl)propan-1-amine dihydrochloride
CID 22754933
(1H-pyrazol-4-yl)methanamine dihydrochloride
CID 43810558
5-chloro-4-ethyl-1H-pyrazole
CID 68223076
1-(1H-pyrazol-4-yl)ethan-1-amine hydrochloride
CID 71757321

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1H-pyrazole;hydrochloride?
The IUPAC name of 4-(2-chloroethyl)-1H-pyrazole;hydrochloride (CID 19068893) is 4-(2-chloroethyl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for 4-(2-chloroethyl)-1H-pyrazole;hydrochloride?
The canonical SMILES for 4-(2-chloroethyl)-1H-pyrazole;hydrochloride is Cl.ClCCc1cn[nH]c1.
What is the InChIKey of 4-(2-chloroethyl)-1H-pyrazole;hydrochloride?
The InChIKey is PDBAJMNLLXCMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2.ClH/c6-2-1-5-3-7-8-4-5;/h3-4H,1-2H2,(H,7,8);1H.
What are the key properties of 4-(2-chloroethyl)-1H-pyrazole;hydrochloride?
4-(2-chloroethyl)-1H-pyrazole;hydrochloride has a molecular weight of 167.04 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 19068893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).