2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione

C17H21ClN2O3 — CID 102538051

IUPAC2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione
SMILESCc1nn(C2CCCCC2)c(Cl)c1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C17H21ClN2O3/c1-10-14(16(23)15-12(21)8-5-9-13(15)22)17(18)20(19-10)11-6-3-2-4-7-11/h11,15H,2-9H2,1H3
InChIKeySHGKTBWXFIZTCP-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.47
Rot. Bonds3

About 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione

2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione (PubChem CID 102538051) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione
PubChem CID102538051
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione
SMILESCc1nn(C2CCCCC2)c(Cl)c1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C17H21ClN2O3/c1-10-14(16(23)15-12(21)8-5-9-13(15)22)17(18)20(19-10)11-6-3-2-4-7-11/h11,15H,2-9H2,1H3
InChIKeySHGKTBWXFIZTCP-UHFFFAOYSA-N
XLogP3.47
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione (CID 102538051) is 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione is Cc1nn(C2CCCCC2)c(Cl)c1C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione?
The InChIKey is SHGKTBWXFIZTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-10-14(16(23)15-12(21)8-5-9-13(15)22)17(18)20(19-10)11-6-3-2-4-7-11/h11,15H,2-9H2,1H3.
What are the key properties of 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione?
2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione has a molecular weight of 336.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-cyclohexyl-3-methylpyrazole-4-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 102538051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).