(3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C22H27N4O4+ — CID 9304921

About (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9304921) has the molecular formula C22H27N4O4+ and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide
• PubChem CID: 9304921
• Molecular Formula: C22H27N4O4+
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)C[NH+]3CCC[C@H](C(N)=O)C3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C22H26N4O4/c1-29-17-8-6-15(7-9-17)18-12-19(20-5-3-11-30-20)26(24-18)21(27)14-25-10-2-4-16(13-25)22(23)28/h3,5-9,11,16,19H,2,4,10,12-14H2,1H3,(H2,23,28)/p+1/t16-,19-/m0/s1
• InChIKey: XJLBUGASNCOAIE-LPHOPBHVSA-O
• XLogP: 0.75
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The IUPAC name of (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9304921) is (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The canonical SMILES for (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide is COc1ccc(C2=NN(C(=O)C[NH+]3CCC[C@H](C(N)=O)C3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The InChIKey is XJLBUGASNCOAIE-LPHOPBHVSA-O. The full InChI is InChI=1S/C22H26N4O4/c1-29-17-8-6-15(7-9-17)18-12-19(20-5-3-11-30-20)26(24-18)21(27)14-25-10-2-4-16(13-25)22(23)28/h3,5-9,11,16,19H,2,4,10,12-14H2,1H3,(H2,23,28)/p+1/t16-,19-/m0/s1.

What are the key properties of (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

(3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).