5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid

C13H14N2O4 — CID 175484937

IUPAC5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)OCc2ccccc2)=NN1
InChIInChI=1S/C13H14N2O4/c1-13(12(17)18)7-10(14-15-13)11(16)19-8-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H,17,18)
InChIKeyFIJOXPJKZRKHJB-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.92
Rot. Bonds4

About 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid

5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid (PubChem CID 175484937) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid
PubChem CID175484937
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)OCc2ccccc2)=NN1
InChIInChI=1S/C13H14N2O4/c1-13(12(17)18)7-10(14-15-13)11(16)19-8-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H,17,18)
InChIKeyFIJOXPJKZRKHJB-UHFFFAOYSA-N
XLogP0.92
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate
CID 170556195
benzyl benzoate
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benzyl acetate;benzyl benzoate
CID 158805672
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
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2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
CID 67808421
benzyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 141351326
benzyl acetate
CID 8785
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009
tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate
CID 155072430
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid (CID 175484937) is 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid is CC1(C(=O)O)CC(C(=O)OCc2ccccc2)=NN1.
What is the InChIKey of 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is FIJOXPJKZRKHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(12(17)18)7-10(14-15-13)11(16)19-8-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid?
5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 175484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).