3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid

C12H18N2O3 — CID 64773126

IUPAC3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOC2)n1
InChIInChI=1S/C12H18N2O3/c1-9(2)14-5-3-10(13-14)7-12(11(15)16)4-6-17-8-12/h3,5,9H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyMDCHMVKFNAZEQB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.50
Rot. Bonds4

About 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid

3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 64773126) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
PubChem CID64773126
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOC2)n1
InChIInChI=1S/C12H18N2O3/c1-9(2)14-5-3-10(13-14)7-12(11(15)16)4-6-17-8-12/h3,5,9H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyMDCHMVKFNAZEQB-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(1-Methylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 126855068
2-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
CID 146596823
4-[(2-Methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid
CID 67209180
Ethyl 2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxylate
CID 89239539
trans-ethyl (1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxylate
CID 89261279
(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
CID 90409307
3-(2-Propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
CID 90409330
Ethyl 2-(2-propan-2-ylpyrazol-3-yl)cyclopentane-1-carboxylate
CID 90428300
(+/-) (3S,4R)-ethyl 3-(1-isopropyl-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-carboxylate
CID 90444162

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid (CID 64773126) is 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid is CC(C)n1ccc(CC2(C(=O)O)CCOC2)n1.
What is the InChIKey of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is MDCHMVKFNAZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(2)14-5-3-10(13-14)7-12(11(15)16)4-6-17-8-12/h3,5,9H,4,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 64773126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).