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

C21H24ClN4O3+ — CID 8531142

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

1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8531142) has the molecular formula C21H24ClN4O3+ and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 8531142
• Molecular Formula: C21H24ClN4O3+
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.15
• IUPAC Name: 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
• SMILES: NC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1
• InChI: InChI=1S/C21H23ClN4O3/c22-16-5-3-14(4-6-16)17-12-18(19-2-1-11-29-19)26(24-17)20(27)13-25-9-7-15(8-10-25)21(23)28/h1-6,11,15,18H,7-10,12-13H2,(H2,23,28)/p+1/t18-/m0/s1
• InChIKey: PBVKQYIRNSEDGJ-SFHVURJKSA-O
• XLogP: 1.39
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8531142) is 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

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

The canonical SMILES for 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1.

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

The InChIKey is PBVKQYIRNSEDGJ-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23ClN4O3/c22-16-5-3-14(4-6-16)17-12-18(19-2-1-11-29-19)26(24-17)20(27)13-25-9-7-15(8-10-25)21(23)28/h1-6,11,15,18H,7-10,12-13H2,(H2,23,28)/p+1/t18-/m0/s1.

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

1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8531142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).