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

C9H16N2O — CID 66022323

IUPAC2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C)c(C(C)C)c1=O
InChIInChI=1S/C9H16N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h6,10H,5H2,1-4H3
InChIKeyKHUQJAKVIZJMPC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.63
Rot. Bonds2

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

2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66022323) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66022323
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C)c(C(C)C)c1=O
InChIInChI=1S/C9H16N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h6,10H,5H2,1-4H3
InChIKeyKHUQJAKVIZJMPC-UHFFFAOYSA-N
XLogP1.63
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66022323) is 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is CCn1[nH]c(C)c(C(C)C)c1=O.
What is the InChIKey of 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KHUQJAKVIZJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h6,10H,5H2,1-4H3.
What are the key properties of 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66022323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).