ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate

C30H26N4O4 — CID 118529532

IUPACethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(-c2cccc(-c3cc(-c4ccccc4)n(C(=O)OCC)n3)c2)cc1-c1ccccc1
InChIInChI=1S/C30H26N4O4/c1-3-37-29(35)33-27(21-12-7-5-8-13-21)19-25(31-33)23-16-11-17-24(18-23)26-20-28(22-14-9-6-10-15-22)34(32-26)30(36)38-4-2/h5-20H,3-4H2,1-2H3
InChIKeyHNRXBVRIVJELCF-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.76
Rot. Bonds6

About ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate

ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate (PubChem CID 118529532) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
PubChem CID118529532
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Nameethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(-c2cccc(-c3cc(-c4ccccc4)n(C(=O)OCC)n3)c2)cc1-c1ccccc1
InChIInChI=1S/C30H26N4O4/c1-3-37-29(35)33-27(21-12-7-5-8-13-21)19-25(31-33)23-16-11-17-24(18-23)26-20-28(22-14-9-6-10-15-22)34(32-26)30(36)38-4-2/h5-20H,3-4H2,1-2H3
InChIKeyHNRXBVRIVJELCF-UHFFFAOYSA-N
XLogP6.76
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
CID 118529661
ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
CID 21454039
ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
CID 162732914
methyl 3-amino-5-phenylpyrazole-1-carboxylate
CID 110868199
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
CID 118529484
ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24951183
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
CID 110868180
1-ethyl-3,5-diphenylpyrazole
CID 12665793
ethyl 2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 46223052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate (CID 118529532) is ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate is CCOC(=O)n1nc(-c2cccc(-c3cc(-c4ccccc4)n(C(=O)OCC)n3)c2)cc1-c1ccccc1.
What is the InChIKey of ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate?
The InChIKey is HNRXBVRIVJELCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-3-37-29(35)33-27(21-12-7-5-8-13-21)19-25(31-33)23-16-11-17-24(18-23)26-20-28(22-14-9-6-10-15-22)34(32-26)30(36)38-4-2/h5-20H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate?
ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate is sourced from PubChem (CID 118529532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).