ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid

C21H20N2O6 — CID 174407348

IUPACethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1ccn(-c2ccccc2)n1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2.C9H8O4/c1-2-16-12(15)11-8-9-14(13-11)10-6-4-3-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDJLOOHXCEPMDRI-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.44
Rot. Bonds5

About ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid

ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174407348) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174407348
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1ccn(-c2ccccc2)n1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2.C9H8O4/c1-2-16-12(15)11-8-9-14(13-11)10-6-4-3-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDJLOOHXCEPMDRI-UHFFFAOYSA-N
XLogP3.44
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 154455563
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ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
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[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate
CID 91641525
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrazole-3-carboxylate
CID 120972587
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
CID 51114637
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CID 23630921
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CID 86835010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid (CID 174407348) is ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid is CCOC(=O)c1ccn(-c2ccccc2)n1.Cc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is DJLOOHXCEPMDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C9H8O4/c1-2-16-12(15)11-8-9-14(13-11)10-6-4-3-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174407348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).