ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate

C37H32N6O7 — CID 139213753

IUPACethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(OC)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(=O)OCC
InChIInChI=1S/C37H32N6O7/c1-5-49-36(46)31-28(21-41(38-31)24-13-9-7-10-14-24)34(44)30-23(3)43(26-17-19-27(48-4)20-18-26)40-33(30)35(45)29-22-42(25-15-11-8-12-16-25)39-32(29)37(47)50-6-2/h7-22H,5-6H2,1-4H3
InChIKeyHNMQADYXPVDVKN-UHFFFAOYSA-N
MW672.70 g/mol
LogP5.38
Rot. Bonds12

About ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 139213753) has the molecular formula C37H32N6O7 and a molecular weight of 672.70 g/mol. Its IUPAC name is ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
PubChem CID139213753
Molecular FormulaC37H32N6O7
Molecular Weight672.70 g/mol
Exact Mass672.23
IUPAC Nameethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(OC)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(=O)OCC
InChIInChI=1S/C37H32N6O7/c1-5-49-36(46)31-28(21-41(38-31)24-13-9-7-10-14-24)34(44)30-23(3)43(26-17-19-27(48-4)20-18-26)40-33(30)35(45)29-22-42(25-15-11-8-12-16-25)39-32(29)37(47)50-6-2/h7-22H,5-6H2,1-4H3
InChIKeyHNMQADYXPVDVKN-UHFFFAOYSA-N
XLogP5.38
TPSA149.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

3-(5-Methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818637
3-(1-benzofuran-2-yl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 976452
4-[[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121569
4-[Benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
CID 2121573
isopropyl 3-(2-furyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2200688
3-{[3-acetyl-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2H-chromen-2-one
CID 1214581
ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234268
3-(1-benzofuran-2-yl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1289003
Ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate
CID 50905150
Ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 50905152
3-(1-Benzofuran-2-yl)-5-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole
CID 49844997
3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 3471858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate (CID 139213753) is ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(OC)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(=O)OCC.
What is the InChIKey of ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is HNMQADYXPVDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O7/c1-5-49-36(46)31-28(21-41(38-31)24-13-9-7-10-14-24)34(44)30-23(3)43(26-17-19-27(48-4)20-18-26)40-33(30)35(45)29-22-42(25-15-11-8-12-16-25)39-32(29)37(47)50-6-2/h7-22H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 672.70 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 139213753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).