ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate

C29H21N5O3 — CID 50905150

IUPACethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H21N5O3/c1-2-37-29(36)26-24(19-33(31-26)21-14-8-4-9-15-21)28(35)25-23(18-30)27(20-12-6-3-7-13-20)34(32-25)22-16-10-5-11-17-22/h3-17,19H,2H2,1H3
InChIKeyVZVNJWJTRGYEKS-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.00
Rot. Bonds7

About ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate

ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 50905150) has the molecular formula C29H21N5O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate
PubChem CID50905150
Molecular FormulaC29H21N5O3
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Nameethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H21N5O3/c1-2-37-29(36)26-24(19-33(31-26)21-14-8-4-9-15-21)28(35)25-23(18-30)27(20-12-6-3-7-13-20)34(32-25)22-16-10-5-11-17-22/h3-17,19H,2H2,1H3
InChIKeyVZVNJWJTRGYEKS-UHFFFAOYSA-N
XLogP5.00
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate (CID 50905150) is ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is VZVNJWJTRGYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O3/c1-2-37-29(36)26-24(19-33(31-26)21-14-8-4-9-15-21)28(35)25-23(18-30)27(20-12-6-3-7-13-20)34(32-25)22-16-10-5-11-17-22/h3-17,19H,2H2,1H3.
What are the key properties of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 50905150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).