dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate

C29H20N4O5 — CID 102480999

IUPACdimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H20N4O5/c1-37-28(35)22-21-15-9-10-16-32(21)26(23(22)29(36)38-2)27(34)24-20(17-30)25(18-11-5-3-6-12-18)33(31-24)19-13-7-4-8-14-19/h3-16H,1-2H3
InChIKeyKBVHUIHCGGLTIV-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.47
Rot. Bonds6

About dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate

dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate (PubChem CID 102480999) has the molecular formula C29H20N4O5 and a molecular weight of 504.50 g/mol. Its IUPAC name is dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate
PubChem CID102480999
Molecular FormulaC29H20N4O5
Molecular Weight504.50 g/mol
Exact Mass504.14
IUPAC Namedimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H20N4O5/c1-37-28(35)22-21-15-9-10-16-32(21)26(23(22)29(36)38-2)27(34)24-20(17-30)25(18-11-5-3-6-12-18)33(31-24)19-13-7-4-8-14-19/h3-16H,1-2H3
InChIKeyKBVHUIHCGGLTIV-UHFFFAOYSA-N
XLogP4.47
TPSA115.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide
CID 46895662
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
CID 13186335
4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide
CID 46895660
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide
CID 46927959
trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
CID 71421645

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate (CID 102480999) is dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate?
The InChIKey is KBVHUIHCGGLTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5/c1-37-28(35)22-21-15-9-10-16-32(21)26(23(22)29(36)38-2)27(34)24-20(17-30)25(18-11-5-3-6-12-18)33(31-24)19-13-7-4-8-14-19/h3-16H,1-2H3.
What are the key properties of dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate?
dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate has a molecular weight of 504.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate is sourced from PubChem (CID 102480999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).