[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate

C24H21N3O4 — CID 4074972

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2)cc1
InChIInChI=1S/C24H21N3O4/c1-30-20-11-9-18(10-12-20)22-14-21(17-6-3-2-4-7-17)26-27(22)23(28)16-31-24(29)19-8-5-13-25-15-19/h2-13,15,22H,14,16H2,1H3
InChIKeyKZGNFRGGQVBHRV-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.62
Rot. Bonds6

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 4074972) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID4074972
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2)cc1
InChIInChI=1S/C24H21N3O4/c1-30-20-11-9-18(10-12-20)22-14-21(17-6-3-2-4-7-17)26-27(22)23(28)16-31-24(29)19-8-5-13-25-15-19/h2-13,15,22H,14,16H2,1H3
InChIKeyKZGNFRGGQVBHRV-UHFFFAOYSA-N
XLogP3.62
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 46822128
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-cyanobenzoate
CID 4878960
[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 7590767
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 4550586
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 98215308
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 40833895
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 4074972) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is KZGNFRGGQVBHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-30-20-11-9-18(10-12-20)22-14-21(17-6-3-2-4-7-17)26-27(22)23(28)16-31-24(29)19-8-5-13-25-15-19/h2-13,15,22H,14,16H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 4074972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).