5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid

C16H18N2O4 — CID 54850823

IUPAC5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(OCC3CCCO3)cc2)c1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-14(16(19)20)15(18-17-10)11-4-6-12(7-5-11)22-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyOIJOHDXVHKTJNL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.64
Rot. Bonds5

About 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid

5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 54850823) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
PubChem CID54850823
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(OCC3CCCO3)cc2)c1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-14(16(19)20)15(18-17-10)11-4-6-12(7-5-11)22-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyOIJOHDXVHKTJNL-UHFFFAOYSA-N
XLogP2.64
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[4-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846599
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid (CID 54850823) is 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(-c2ccc(OCC3CCCO3)cc2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is OIJOHDXVHKTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-14(16(19)20)15(18-17-10)11-4-6-12(7-5-11)22-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid?
5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 54850823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).