1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid

C15H16N2O3 — CID 117433561

IUPAC1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
SMILESC=C(C)COc1cccc(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C15H16N2O3/c1-10(2)9-20-12-6-4-5-11(7-12)14-8-13(15(18)19)16-17(14)3/h4-8H,1,9H2,2-3H3,(H,18,19)
InChIKeyNYRXZKKIJFEYTA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.74
Rot. Bonds5

About 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid

1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid (PubChem CID 117433561) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
PubChem CID117433561
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
SMILESC=C(C)COc1cccc(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C15H16N2O3/c1-10(2)9-20-12-6-4-5-11(7-12)14-8-13(15(18)19)16-17(14)3/h4-8H,1,9H2,2-3H3,(H,18,19)
InChIKeyNYRXZKKIJFEYTA-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
CID 117487067
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(3-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46171148
5-(3-methoxyphenyl)-N,1-dimethyl-N-phenylpyrazole-3-carboxamide
CID 110336399
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
N,N-diethyl-1-methyl-5-phenylpyrazole-3-carboxamide
CID 110336165
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid (CID 117433561) is 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid is C=C(C)COc1cccc(-c2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is NYRXZKKIJFEYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(2)9-20-12-6-4-5-11(7-12)14-8-13(15(18)19)16-17(14)3/h4-8H,1,9H2,2-3H3,(H,18,19).
What are the key properties of 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid?
1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 117433561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).