[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C25H22N4O5 — CID 55646463

IUPAC[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3ccc(Cn4cccn4)o3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H22N4O5/c1-17-5-7-18(8-6-17)20-14-21(22-4-2-13-32-22)29(27-20)24(30)16-33-25(31)23-10-9-19(34-23)15-28-12-3-11-26-28/h2-13,21H,14-16H2,1H3
InChIKeyYFPHFLDXJLWCKL-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.96
Rot. Bonds7

About [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55646463) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID55646463
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3ccc(Cn4cccn4)o3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H22N4O5/c1-17-5-7-18(8-6-17)20-14-21(22-4-2-13-32-22)29(27-20)24(30)16-33-25(31)23-10-9-19(34-23)15-28-12-3-11-26-28/h2-13,21H,14-16H2,1H3
InChIKeyYFPHFLDXJLWCKL-UHFFFAOYSA-N
XLogP3.96
TPSA103.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 18199692
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 25340193
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 41179850
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860701
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529522
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 41101784
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55646463) is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(Cn4cccn4)o3)C(c3ccco3)C2)cc1.
What is the InChIKey of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is YFPHFLDXJLWCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-17-5-7-18(8-6-17)20-14-21(22-4-2-13-32-22)29(27-20)24(30)16-33-25(31)23-10-9-19(34-23)15-28-12-3-11-26-28/h2-13,21H,14-16H2,1H3.
What are the key properties of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55646463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).