3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid

C10H14N2O3 — CID 129390500

IUPAC3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn([C@@H]2CCCCO2)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7-8(10(13)14)6-12(11-7)9-4-2-3-5-15-9/h6,9H,2-5H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyUQCVMFVYGGRJCX-VIFPVBQESA-N
MW210.23 g/mol
LogP1.59
Rot. Bonds2

About 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid

3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 129390500) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
PubChem CID129390500
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn([C@@H]2CCCCO2)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7-8(10(13)14)6-12(11-7)9-4-2-3-5-15-9/h6,9H,2-5H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyUQCVMFVYGGRJCX-VIFPVBQESA-N
XLogP1.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
3-methyl-1-[(3S)-piperidin-3-yl]pyrazole-4-carboxylic acid
CID 124510052
4-[(4-methylpiperazin-1-yl)methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 154998873
1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
CID 178106750
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride
CID 83814232
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
3-(dimethylaminodiazenyl)-1-[(2R)-oxolan-2-yl]pyrazole-4-carboxamide
CID 92526526
ethane;4-methyl-1-(oxan-2-yl)pyrazole
CID 145071415
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
CID 174334366

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid (CID 129390500) is 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid is Cc1nn([C@@H]2CCCCO2)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is UQCVMFVYGGRJCX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7-8(10(13)14)6-12(11-7)9-4-2-3-5-15-9/h6,9H,2-5H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid?
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129390500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).