4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole

C13H19ClN2 — CID 107384013

IUPAC4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole
SMILESCn1cc(CCC2=CC(Cl)CCCC2)cn1
InChIInChI=1S/C13H19ClN2/c1-16-10-12(9-15-16)7-6-11-4-2-3-5-13(14)8-11/h8-10,13H,2-7H2,1H3
InChIKeyNFRVVSZUVPDPKS-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.46
Rot. Bonds3

About 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole

4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole (PubChem CID 107384013) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole
PubChem CID107384013
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole
SMILESCn1cc(CCC2=CC(Cl)CCCC2)cn1
InChIInChI=1S/C13H19ClN2/c1-16-10-12(9-15-16)7-6-11-4-2-3-5-13(14)8-11/h8-10,13H,2-7H2,1H3
InChIKeyNFRVVSZUVPDPKS-UHFFFAOYSA-N
XLogP3.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.46
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-[2-(3-chlorocyclohepten-1-yl)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

N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 106365346
1-[1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-2-yl]ethanol
CID 111107030
1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-methyl-4-propylpyrazole;propane
CID 155742221
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 103002711
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 80682556
1-cycloheptyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103027790
1-cyclopropyl-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 63354994
2-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 62127990

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole (CID 107384013) is 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole is Cn1cc(CCC2=CC(Cl)CCCC2)cn1.
What is the InChIKey of 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole?
The InChIKey is NFRVVSZUVPDPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-16-10-12(9-15-16)7-6-11-4-2-3-5-13(14)8-11/h8-10,13H,2-7H2,1H3.
What are the key properties of 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole?
4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole has a molecular weight of 238.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole is sourced from PubChem (CID 107384013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).