4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole

C9H15ClN2 — CID 121212794

IUPAC4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
SMILESCc1[nH]nc(C(C)C)c1CCCl
InChIInChI=1S/C9H15ClN2/c1-6(2)9-8(4-5-10)7(3)11-12-9/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyKMUIWCXZCFXBTO-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.62
Rot. Bonds3

About 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole

4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole (PubChem CID 121212794) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
PubChem CID121212794
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
SMILESCc1[nH]nc(C(C)C)c1CCCl
InChIInChI=1S/C9H15ClN2/c1-6(2)9-8(4-5-10)7(3)11-12-9/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyKMUIWCXZCFXBTO-UHFFFAOYSA-N
XLogP2.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.62
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

3-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)propanenitrile
CID 121212763
4-(methoxymethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
CID 89087640
methyl 3-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)propanoate
CID 121212752
4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 131860379
4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
CID 121213131
5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole
CID 141055306
5-butyl-4-ethyl-3-propan-2-yl-1H-pyrazole
CID 123805633
3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile
CID 121213114
1-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)ethanone
CID 10749582
4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione
CID 106517883
methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
CID 121213111
2-(5-cyclopentyl-3-propan-2-yl-1H-pyrazol-4-yl)ethanamine
CID 121213122

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole (CID 121212794) is 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole is Cc1[nH]nc(C(C)C)c1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?
The InChIKey is KMUIWCXZCFXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-6(2)9-8(4-5-10)7(3)11-12-9/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?
4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole has a molecular weight of 186.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 121212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).