2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one

C12H20N2O2 — CID 66021102

IUPAC2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2O)c(=O)c1C
InChIInChI=1S/C12H20N2O2/c1-8-9(2)13-14(12(8)16)10-6-4-3-5-7-11(10)15/h10-11,13,15H,3-7H2,1-2H3
InChIKeyUDXFGDAPPJQOBP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.66
Rot. Bonds1

About 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one

2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one (PubChem CID 66021102) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one
PubChem CID66021102
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2O)c(=O)c1C
InChIInChI=1S/C12H20N2O2/c1-8-9(2)13-14(12(8)16)10-6-4-3-5-7-11(10)15/h10-11,13,15H,3-7H2,1-2H3
InChIKeyUDXFGDAPPJQOBP-UHFFFAOYSA-N
XLogP1.66
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one (CID 66021102) is 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCCCCC2O)c(=O)c1C.
What is the InChIKey of 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is UDXFGDAPPJQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8-9(2)13-14(12(8)16)10-6-4-3-5-7-11(10)15/h10-11,13,15H,3-7H2,1-2H3.
What are the key properties of 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one?
2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)-4,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 66021102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).