5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one

C14H22N2O2 — CID 175488888

IUPAC5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one
SMILESCCC(C)C1CCCCC1C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C14H22N2O2/c1-3-9(2)10-6-4-5-7-11(10)14(18)12-8-13(17)16-15-12/h8-11H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyCNRYOHBBHYBQSV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds4

About 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one

5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one (PubChem CID 175488888) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one
PubChem CID175488888
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one
SMILESCCC(C)C1CCCCC1C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C14H22N2O2/c1-3-9(2)10-6-4-5-7-11(10)14(18)12-8-13(17)16-15-12/h8-11H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyCNRYOHBBHYBQSV-UHFFFAOYSA-N
XLogP2.74
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one (CID 175488888) is 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one is CCC(C)C1CCCCC1C(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one?
The InChIKey is CNRYOHBBHYBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-9(2)10-6-4-5-7-11(10)14(18)12-8-13(17)16-15-12/h8-11H,3-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one?
5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-ylcyclohexanecarbonyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 175488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).