N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide

C31H30ClFN4O5 — CID 98373524

About N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98373524) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98373524
• Molecular Formula: C31H30ClFN4O5
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30ClFN4O5/c32-24-7-3-1-5-22(24)31(39)36(12-11-35-13-15-40-16-14-35)19-30(38)37-27(21-9-10-28-29(17-21)42-20-41-28)18-26(34-37)23-6-2-4-8-25(23)33/h1-10,17,27H,11-16,18-20H2/t27-/m1/s1
• InChIKey: QRLMZUPQLMISGP-HHHXNRCGSA-N
• XLogP: 4.36
• TPSA: 83.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide (CID 98373524) is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide is O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is QRLMZUPQLMISGP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c32-24-7-3-1-5-22(24)31(39)36(12-11-35-13-15-40-16-14-35)19-30(38)37-27(21-9-10-28-29(17-21)42-20-41-28)18-26(34-37)23-6-2-4-8-25(23)33/h1-10,17,27H,11-16,18-20H2/t27-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide?

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 593.06 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98373524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).