5-propan-2-yl-2-propyl-1H-pyrazol-3-one

C9H16N2O — CID 66022730

IUPAC5-propan-2-yl-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]c(C(C)C)cc1=O
InChIInChI=1S/C9H16N2O/c1-4-5-11-9(12)6-8(10-11)7(2)3/h6-7,10H,4-5H2,1-3H3
InChIKeyWLRRKNCAOGPZML-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.71
Rot. Bonds3

About 5-propan-2-yl-2-propyl-1H-pyrazol-3-one

5-propan-2-yl-2-propyl-1H-pyrazol-3-one (PubChem CID 66022730) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-propan-2-yl-2-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-propan-2-yl-2-propyl-1H-pyrazol-3-one
PubChem CID66022730
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-propan-2-yl-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]c(C(C)C)cc1=O
InChIInChI=1S/C9H16N2O/c1-4-5-11-9(12)6-8(10-11)7(2)3/h6-7,10H,4-5H2,1-3H3
InChIKeyWLRRKNCAOGPZML-UHFFFAOYSA-N
XLogP1.71
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-propyl-1H-pyrazol-3-one?
The IUPAC name of 5-propan-2-yl-2-propyl-1H-pyrazol-3-one (CID 66022730) is 5-propan-2-yl-2-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-propan-2-yl-2-propyl-1H-pyrazol-3-one?
The canonical SMILES for 5-propan-2-yl-2-propyl-1H-pyrazol-3-one is CCCn1[nH]c(C(C)C)cc1=O.
What is the InChIKey of 5-propan-2-yl-2-propyl-1H-pyrazol-3-one?
The InChIKey is WLRRKNCAOGPZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-5-11-9(12)6-8(10-11)7(2)3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 5-propan-2-yl-2-propyl-1H-pyrazol-3-one?
5-propan-2-yl-2-propyl-1H-pyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).