1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid

C16H18N2O4 — CID 167836268

IUPAC1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(COC3CCOC3)c2)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-18-15(16(19)20)8-14(17-18)12-4-2-3-11(7-12)9-22-13-5-6-21-10-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,19,20)
InChIKeyXNQSZKHILDXDPU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.09
Rot. Bonds5

About 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid

1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 167836268) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID167836268
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(COC3CCOC3)c2)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-18-15(16(19)20)8-14(17-18)12-4-2-3-11(7-12)9-22-13-5-6-21-10-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,19,20)
InChIKeyXNQSZKHILDXDPU-UHFFFAOYSA-N
XLogP2.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[4-[3-(oxolan-3-yloxymethyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl] carbamate
CID 175189919
4-[3-(oxolan-3-yloxymethyl)phenyl]-1,3-thiazol-2-amine
CID 155037577
4-methoxy-5-[3-(oxolan-3-yloxymethyl)phenyl]thiophene-2-carboxylic acid
CID 138032297
4-[3-(oxolan-3-yloxymethyl)phenyl]-1H-pyrazole
CID 166240164
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
CID 150049092
[3-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556694
3-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 164631097
1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 83702839
6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167861849
3-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490575
N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133372654

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid (CID 167836268) is 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid is Cn1nc(-c2cccc(COC3CCOC3)c2)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is XNQSZKHILDXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-15(16(19)20)8-14(17-18)12-4-2-3-11(7-12)9-22-13-5-6-21-10-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,19,20).
What are the key properties of 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid?
1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 167836268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).