4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole

C14H20Cl2N2 — CID 107384041

IUPAC4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2=CC(Cl)CCCC2)c1Cl
InChIInChI=1S/C14H20Cl2N2/c1-3-12-14(16)13(18(2)17-12)9-10-6-4-5-7-11(15)8-10/h8,11H,3-7,9H2,1-2H3
InChIKeyNXWCTAQONBDCPV-UHFFFAOYSA-N
MW287.23 g/mol
LogP4.29
Rot. Bonds3

About 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole

4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole (PubChem CID 107384041) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole
PubChem CID107384041
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2=CC(Cl)CCCC2)c1Cl
InChIInChI=1S/C14H20Cl2N2/c1-3-12-14(16)13(18(2)17-12)9-10-6-4-5-7-11(15)8-10/h8,11H,3-7,9H2,1-2H3
InChIKeyNXWCTAQONBDCPV-UHFFFAOYSA-N
XLogP4.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole 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-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
CID 107383751
1-[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopentyl]-N-methylmethanamine
CID 81032643
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene
CID 107384023
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
4-chloro-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-3-ethyl-1-methylpyrazole
CID 66466493
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010533
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383447

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole (CID 107384041) is 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC2=CC(Cl)CCCC2)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole?
The InChIKey is NXWCTAQONBDCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-3-12-14(16)13(18(2)17-12)9-10-6-4-5-7-11(15)8-10/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole?
4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole has a molecular weight of 287.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 107384041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).