3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one

C11H13ClN2O — CID 107383007

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one
SMILESCn1ncc(Cl)c1C1=CC(=O)CCCC1
InChIInChI=1S/C11H13ClN2O/c1-14-11(10(12)7-13-14)8-4-2-3-5-9(15)6-8/h6-7H,2-5H2,1H3
InChIKeyRDTBPMINQRHYBV-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.60
Rot. Bonds1

About 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one

3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one (PubChem CID 107383007) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one
PubChem CID107383007
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one
SMILESCn1ncc(Cl)c1C1=CC(=O)CCCC1
InChIInChI=1S/C11H13ClN2O/c1-14-11(10(12)7-13-14)8-4-2-3-5-9(15)6-8/h6-7H,2-5H2,1H3
InChIKeyRDTBPMINQRHYBV-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one (CID 107383007) is 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one is Cn1ncc(Cl)c1C1=CC(=O)CCCC1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one?
The InChIKey is RDTBPMINQRHYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-14-11(10(12)7-13-14)8-4-2-3-5-9(15)6-8/h6-7H,2-5H2,1H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one?
3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one has a molecular weight of 224.69 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 107383007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).