2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

C14H24N2O — CID 66022732

IUPAC2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2)c(=O)c1C(C)C
InChIInChI=1S/C14H24N2O/c1-10(2)13-11(3)15-16(14(13)17)12-8-6-4-5-7-9-12/h10,12,15H,4-9H2,1-3H3
InChIKeyGLXCEUMBOUCUNN-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.50
Rot. Bonds2

About 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66022732) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66022732
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2)c(=O)c1C(C)C
InChIInChI=1S/C14H24N2O/c1-10(2)13-11(3)15-16(14(13)17)12-8-6-4-5-7-9-12/h10,12,15H,4-9H2,1-3H3
InChIKeyGLXCEUMBOUCUNN-UHFFFAOYSA-N
XLogP3.50
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66022732) is 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(C2CCCCCC2)c(=O)c1C(C)C.
What is the InChIKey of 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is GLXCEUMBOUCUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-10(2)13-11(3)15-16(14(13)17)12-8-6-4-5-7-9-12/h10,12,15H,4-9H2,1-3H3.
What are the key properties of 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 236.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66022732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).