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

C9H16N2O — CID 66021699

IUPAC5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCCc1[nH]n(C(C)C)c(=O)c1C
InChIInChI=1S/C9H16N2O/c1-5-8-7(4)9(12)11(10-8)6(2)3/h6,10H,5H2,1-4H3
InChIKeyJMNXLRYPLZSUBA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.63
Rot. Bonds2

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

5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66021699) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID66021699
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCCc1[nH]n(C(C)C)c(=O)c1C
InChIInChI=1S/C9H16N2O/c1-5-8-7(4)9(12)11(10-8)6(2)3/h6,10H,5H2,1-4H3
InChIKeyJMNXLRYPLZSUBA-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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Related Compounds

3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)propanenitrile
CID 2268933
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CID 375436
1-Acetyl-4-methyl-3-ethylpyrazoline
CID 129787154
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CID 126995009
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CID 130663961
2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one
CID 18685075
5-(2-aminoethyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 18685141
5-tert-butyl-2,4-diethyl-1H-pyrazol-3-one
CID 20396394
2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one
CID 20872021
4,5-dimethyl-2-propyl-1H-pyrazol-3-one
CID 57549005
4-tert-butyl-2,5-dimethyl-1H-pyrazol-3-one
CID 57709343
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CID 58567617

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one (CID 66021699) is 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one is CCc1[nH]n(C(C)C)c(=O)c1C.
What is the InChIKey of 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is JMNXLRYPLZSUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-8-7(4)9(12)11(10-8)6(2)3/h6,10H,5H2,1-4H3.
What are the key properties of 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one?
5-ethyl-4-methyl-2-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 5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66021699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).