2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide

C25H33ClN4O5 — CID 67308227

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 67308227) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 67308227
• Molecular Formula: C25H33ClN4O5
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(=O)N1CC(O)C(O)C1
• InChI: InChI=1S/C25H33ClN4O5/c1-15-10-20(28-30(15)14-23(33)29-12-21(31)22(32)13-29)17-8-9-19(26)18(11-17)25(35)27-24(34)16-6-4-2-3-5-7-16/h8-11,16,21-22,24,31-32,34H,2-7,12-14H2,1H3,(H,27,35)
• InChIKey: UMSXMVIJFYRKOZ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 127.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide (CID 67308227) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(=O)N1CC(O)C(O)C1.

What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide?

The InChIKey is UMSXMVIJFYRKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-15-10-20(28-30(15)14-23(33)29-12-21(31)22(32)13-29)17-8-9-19(26)18(11-17)25(35)27-24(34)16-6-4-2-3-5-7-16/h8-11,16,21-22,24,31-32,34H,2-7,12-14H2,1H3,(H,27,35).

What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide?

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 505.02 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 67308227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).