ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium

C22H29N4O3+ — CID 9433382

About ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium

ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium (PubChem CID 9433382) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium
• PubChem CID: 9433382
• Molecular Formula: C22H29N4O3+
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.22
• IUPAC Name: ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium
• SMILES: CCNC(=O)C[NH+](CC)CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1
• InChI: InChI=1S/C22H28N4O3/c1-4-23-21(27)14-25(5-2)15-22(28)26-19(20-7-6-12-29-20)13-18(24-26)17-10-8-16(3)9-11-17/h6-12,19H,4-5,13-15H2,1-3H3,(H,23,27)/p+1/t19-/m0/s1
• InChIKey: ACHHOZBLUFRGSR-IBGZPJMESA-O
• XLogP: 1.31
• TPSA: 79.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium?

The IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium (CID 9433382) is ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium.

What is the SMILES notation for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium?

The canonical SMILES for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1.

What is the InChIKey of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium?

The InChIKey is ACHHOZBLUFRGSR-IBGZPJMESA-O. The full InChI is InChI=1S/C22H28N4O3/c1-4-23-21(27)14-25(5-2)15-22(28)26-19(20-7-6-12-29-20)13-18(24-26)17-10-8-16(3)9-11-17/h6-12,19H,4-5,13-15H2,1-3H3,(H,23,27)/p+1/t19-/m0/s1.

What are the key properties of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium?

ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium has a molecular weight of 397.50 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9433382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).