2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid

C9H14N2O3 — CID 43145866

IUPAC2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILESCC(C)CN1N=C(CC(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyRJEFORLBGKTNBC-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.71
Rot. Bonds4

About 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid

2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid (PubChem CID 43145866) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
PubChem CID43145866
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILESCC(C)CN1N=C(CC(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyRJEFORLBGKTNBC-UHFFFAOYSA-N
XLogP0.71
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethyl-5-oxo-4H-pyrazol-3-yl)acetic acid
CID 61264165
methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid
CID 66665211
2-[1-[(4-fluorophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 55172217
2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 63276605
2-[1-(2-hydroxycyclohexyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 62713916
[1-(cyclopropylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl-methylcarbamic acid
CID 66665121
ethyl 2-(5-oxo-1-propan-2-yl-4H-pyrazol-3-yl)acetate
CID 14458249
6-(hydroxymethyl)-6-methyl-4-(2-methylpropyl)morpholin-3-one
CID 115067596
5-(3-methyl-5-oxo-4H-pyrazol-1-yl)pentanoic acid
CID 23362702
2-(2-hydroxyethyl)-5-propyl-4H-pyrazol-3-one
CID 43084683
2-[2-(2-methylpropyl)-3-oxopyrazolidin-1-yl]acetic acid
CID 105452768
2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
CID 115029825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid (CID 43145866) is 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid is CC(C)CN1N=C(CC(=O)O)CC1=O.
What is the InChIKey of 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid?
The InChIKey is RJEFORLBGKTNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid?
2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid is sourced from PubChem (CID 43145866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).