N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

C29H31ClN4O5 — CID 98438603

About N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (PubChem CID 98438603) has the molecular formula C29H31ClN4O5 and a molecular weight of 551.04 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• PubChem CID: 98438603
• Molecular Formula: C29H31ClN4O5
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)cc1
• InChI: InChI=1S/C29H31ClN4O5/c1-37-22-10-8-21(9-11-22)26-19-25(23-5-2-3-6-24(23)30)31-34(26)28(35)20-33(29(36)27-7-4-16-39-27)13-12-32-14-17-38-18-15-32/h2-11,16,26H,12-15,17-20H2,1H3/t26-/m0/s1
• InChIKey: UNCHWSHTHOVWPX-SANMLTNESA-N
• XLogP: 4.09
• TPSA: 87.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (CID 98438603) is N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The canonical SMILES for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The InChIKey is UNCHWSHTHOVWPX-SANMLTNESA-N. The full InChI is InChI=1S/C29H31ClN4O5/c1-37-22-10-8-21(9-11-22)26-19-25(23-5-2-3-6-24(23)30)31-34(26)28(35)20-33(29(36)27-7-4-16-39-27)13-12-32-14-17-38-18-15-32/h2-11,16,26H,12-15,17-20H2,1H3/t26-/m0/s1.

What are the key properties of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide has a molecular weight of 551.04 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 98438603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).