4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole

C18H23ClN2 — CID 63771481

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCc3ccccc32)c(C)c1C(C)Cl
InChIInChI=1S/C18H23ClN2/c1-12(19)18-13(2)20-21(14(18)3)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-5,7,10,12,16H,6,8-9,11H2,1-3H3
InChIKeyJBTLFGRXAAIAGQ-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.92
Rot. Bonds3

About 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole (PubChem CID 63771481) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole
PubChem CID63771481
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCc3ccccc32)c(C)c1C(C)Cl
InChIInChI=1S/C18H23ClN2/c1-12(19)18-13(2)20-21(14(18)3)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-5,7,10,12,16H,6,8-9,11H2,1-3H3
InChIKeyJBTLFGRXAAIAGQ-UHFFFAOYSA-N
XLogP4.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)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

1-[3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazol-4-yl]ethanol
CID 63771143
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105107040
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
6-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyridazin-3-one
CID 116788347
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115619085
1-(4-chloro-5-methylhexyl)-1,2,3,4-tetrahydronaphthalene
CID 64508890
4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
CID 103139492
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
5-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)triazol-4-amine
CID 79537679
N-[[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)imidazol-2-yl]methyl]propan-2-amine
CID 63771957
N-methyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]ethanamine
CID 63854126
3-chloro-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidine
CID 63771318

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole (CID 63771481) is 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole is Cc1nn(CC2CCCc3ccccc32)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole?
The InChIKey is JBTLFGRXAAIAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-12(19)18-13(2)20-21(14(18)3)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-5,7,10,12,16H,6,8-9,11H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole has a molecular weight of 302.85 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole is sourced from PubChem (CID 63771481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).