5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole

C12H17ClN2O — CID 107384005

IUPAC5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole
SMILESCOc1cnn(C)c1C1=CC(Cl)CCCC1
InChIInChI=1S/C12H17ClN2O/c1-15-12(11(16-2)8-14-15)9-5-3-4-6-10(13)7-9/h7-8,10H,3-6H2,1-2H3
InChIKeyIEJXKLVSVWRGAS-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.99
Rot. Bonds2

About 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole

5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole (PubChem CID 107384005) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole
PubChem CID107384005
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole
SMILESCOc1cnn(C)c1C1=CC(Cl)CCCC1
InChIInChI=1S/C12H17ClN2O/c1-15-12(11(16-2)8-14-15)9-5-3-4-6-10(13)7-9/h7-8,10H,3-6H2,1-2H3
InChIKeyIEJXKLVSVWRGAS-UHFFFAOYSA-N
XLogP2.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorocyclohexen-1-yl)-4-methoxypyridine
CID 130565735
3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one
CID 114663622
4-(3-chlorocyclohepten-1-yl)-1-methylimidazole
CID 130509465
3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one
CID 107383007
2-(4-methoxy-1-methylpyrazol-5-yl)piperidine
CID 114663133
7-bicyclo[4.1.0]heptanyl-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809603
(2-aminocyclohexyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114669670
4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole
CID 107384013
3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene
CID 107383757
6-(4-methoxy-1-methylpyrazol-5-yl)-1,2,3,4-tetrahydroquinoline
CID 106781305
4-bromo-5-(3-chlorocyclopenten-1-yl)-1-propylpyrazole
CID 114665700
6-bicyclo[3.1.0]hexanyl-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809767

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole?
The IUPAC name of 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole (CID 107384005) is 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole.
What is the SMILES notation for 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole?
The canonical SMILES for 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole is COc1cnn(C)c1C1=CC(Cl)CCCC1.
What is the InChIKey of 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole?
The InChIKey is IEJXKLVSVWRGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-15-12(11(16-2)8-14-15)9-5-3-4-6-10(13)7-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole?
5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole has a molecular weight of 240.73 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole is sourced from PubChem (CID 107384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).