2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C24H21N5O5 — CID 41194231

About 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 41194231) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• PubChem CID: 41194231
• Molecular Formula: C24H21N5O5
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• SMILES: COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C24H21N5O5/c1-33-16-8-6-15(7-9-16)18-12-20(21-5-3-11-34-21)29(26-18)22(30)14-28-23(31)17(13-25)19-4-2-10-27(19)24(28)32/h3,5-9,11,20H,2,4,10,12,14H2,1H3/t20-/m0/s1
• InChIKey: NZUJSHPTZYTXDV-FQEVSTJZSA-N
• XLogP: 1.81
• TPSA: 122.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 41194231) is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The InChIKey is NZUJSHPTZYTXDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-16-8-6-15(7-9-16)18-12-20(21-5-3-11-34-21)29(26-18)22(30)14-28-23(31)17(13-25)19-4-2-10-27(19)24(28)32/h3,5-9,11,20H,2,4,10,12,14H2,1H3/t20-/m0/s1.

What are the key properties of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 459.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 41194231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).