2-(2-methylpropyl)-1H-pyrazol-3-one

C7H12N2O — CID 10176181

IUPAC2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]ccc1=O
InChIInChI=1S/C7H12N2O/c1-6(2)5-9-7(10)3-4-8-9/h3-4,6,8H,5H2,1-2H3
InChIKeyNGKIKUDDNPNOPW-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.83
Rot. Bonds2

About 2-(2-methylpropyl)-1H-pyrazol-3-one

2-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 10176181) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID10176181
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]ccc1=O
InChIInChI=1S/C7H12N2O/c1-6(2)5-9-7(10)3-4-8-9/h3-4,6,8H,5H2,1-2H3
InChIKeyNGKIKUDDNPNOPW-UHFFFAOYSA-N
XLogP0.83
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-1H-pyrazol-5-ol
CID 10986160
1-tert-butyl-1H-pyrazol-5-ol
CID 10313179
1-methyl-1H-pyrazol-5-ol hydrochloride
CID 12251618
1-ethyl-1H-pyrazol-5-ol hydrochloride
CID 13784885
Acetylpyrazoline
CID 129705895
1-Acrylpyrazoline
CID 129787388
Propanoyl pyrazoline
CID 129884185
1-ethyl-1H-pyrazol-5-ol
CID 10313108
1-(prop-2-yn-1-yl)-1H-pyrazol-5-ol
CID 121214198
d2-1-Methylpyrazolin-5-one
CID 129766688
2-(3,3-difluoropropyl)-1H-pyrazol-3-one
CID 84651321
1-butyl-1H-pyrazol-5-ol
CID 10176180

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-1H-pyrazol-3-one (CID 10176181) is 2-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cn1[nH]ccc1=O.
What is the InChIKey of 2-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is NGKIKUDDNPNOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6(2)5-9-7(10)3-4-8-9/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1H-pyrazol-3-one?
2-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 140.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10176181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).