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

C5H7ClN2 — CID 19068894

IUPAC4-(2-chloroethyl)-1H-pyrazole
SMILESClCCc1cn[nH]c1
InChIInChI=1S/C5H7ClN2/c6-2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
InChIKeyKBGYVEMTQPFYBN-UHFFFAOYSA-N
MW130.58 g/mol
LogP1.19
Rot. Bonds2

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

4-(2-chloroethyl)-1H-pyrazole (PubChem CID 19068894) has the molecular formula C5H7ClN2 and a molecular weight of 130.58 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1H-pyrazole
PubChem CID19068894
Molecular FormulaC5H7ClN2
Molecular Weight130.58 g/mol
Exact Mass130.03
IUPAC Name4-(2-chloroethyl)-1H-pyrazole
SMILESClCCc1cn[nH]c1
InChIInChI=1S/C5H7ClN2/c6-2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
InChIKeyKBGYVEMTQPFYBN-UHFFFAOYSA-N
XLogP1.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.58
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 12933274
4-(tert-Butyl)-1H-pyrazole
CID 14969657
4-(chloromethyl)-1H-pyrazole hydrochloride
CID 18411592
4-(2-chloroethyl)-1H-pyrazole hydrochloride
CID 19068893
2-(1H-pyrazol-4-yl)acetonitrile
CID 20542700
2-(1H-pyrazol-4-yl)ethanamine dihydrochloride
CID 22451950
4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 66436831
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?
The IUPAC name of 4-(2-chloroethyl)-1H-pyrazole (CID 19068894) is 4-(2-chloroethyl)-1H-pyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-1H-pyrazole?
The canonical SMILES for 4-(2-chloroethyl)-1H-pyrazole is ClCCc1cn[nH]c1.
What is the InChIKey of 4-(2-chloroethyl)-1H-pyrazole?
The InChIKey is KBGYVEMTQPFYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2/c6-2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8).
What are the key properties of 4-(2-chloroethyl)-1H-pyrazole?
4-(2-chloroethyl)-1H-pyrazole has a molecular weight of 130.58 g/mol, XLogP of 1.19, 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 is sourced from PubChem (CID 19068894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).