ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate

C30H24ClN3O3 — CID 127038729

IUPACethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H24ClN3O3/c1-3-37-30(36)28-24(18-34(33-28)23-16-14-22(31)15-17-23)29(35)25-19(2)32-27(21-12-8-5-9-13-21)26(25)20-10-6-4-7-11-20/h4-18,32H,3H2,1-2H3
InChIKeyYHOYTBGFZDFOAI-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.90
Rot. Bonds7

About ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate (PubChem CID 127038729) has the molecular formula C30H24ClN3O3 and a molecular weight of 509.99 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate
PubChem CID127038729
Molecular FormulaC30H24ClN3O3
Molecular Weight509.99 g/mol
Exact Mass509.15
IUPAC Nameethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H24ClN3O3/c1-3-37-30(36)28-24(18-34(33-28)23-16-14-22(31)15-17-23)29(35)25-19(2)32-27(21-12-8-5-9-13-21)26(25)20-10-6-4-7-11-20/h4-18,32H,3H2,1-2H3
InChIKeyYHOYTBGFZDFOAI-UHFFFAOYSA-N
XLogP6.90
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate (CID 127038729) is ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate?
The InChIKey is YHOYTBGFZDFOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O3/c1-3-37-30(36)28-24(18-34(33-28)23-16-14-22(31)15-17-23)29(35)25-19(2)32-27(21-12-8-5-9-13-21)26(25)20-10-6-4-7-11-20/h4-18,32H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate is sourced from PubChem (CID 127038729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).