1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid

C13H11N3O3 — CID 117395895

IUPAC1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
SMILESCc1noc2cc(-c3cc(C(=O)O)nn3C)ccc12
InChIInChI=1S/C13H11N3O3/c1-7-9-4-3-8(5-12(9)19-15-7)11-6-10(13(17)18)14-16(11)2/h3-6H,1-2H3,(H,17,18)
InChIKeyDSYWUPSHPBYZSP-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.23
Rot. Bonds2

About 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid

1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid (PubChem CID 117395895) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
PubChem CID117395895
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
SMILESCc1noc2cc(-c3cc(C(=O)O)nn3C)ccc12
InChIInChI=1S/C13H11N3O3/c1-7-9-4-3-8(5-12(9)19-15-7)11-6-10(13(17)18)14-16(11)2/h3-6H,1-2H3,(H,17,18)
InChIKeyDSYWUPSHPBYZSP-UHFFFAOYSA-N
XLogP2.23
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117361899
1-methyl-5-(3-methyl-1H-indol-5-yl)pyrazole-3-carboxylic acid
CID 117390911
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid
CID 117442125
5-(2,3-dimethylbenzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117428884
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid (CID 117395895) is 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid is Cc1noc2cc(-c3cc(C(=O)O)nn3C)ccc12.
What is the InChIKey of 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid?
The InChIKey is DSYWUPSHPBYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-7-9-4-3-8(5-12(9)19-15-7)11-6-10(13(17)18)14-16(11)2/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117395895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).