5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide

C24H35ClN4O3 — CID 18438636

IUPAC5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCCC3)c2)nn1CC(C)(O)CN
InChIInChI=1S/C24H35ClN4O3/c1-16-12-21(28-29(16)15-24(2,32)14-26)18-10-11-20(25)19(13-18)23(31)27-22(30)17-8-6-4-3-5-7-9-17/h10-13,17,22,30,32H,3-9,14-15,26H2,1-2H3,(H,27,31)
InChIKeyDXNJKNDRXUBLDB-UHFFFAOYSA-N
MW463.02 g/mol
LogP3.63
Rot. Bonds7

About 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide

5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide (PubChem CID 18438636) has the molecular formula C24H35ClN4O3 and a molecular weight of 463.02 g/mol. Its IUPAC name is 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide.

Molecular Properties

Compound Name5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide
PubChem CID18438636
Molecular FormulaC24H35ClN4O3
Molecular Weight463.02 g/mol
Exact Mass462.24
IUPAC Name5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCCC3)c2)nn1CC(C)(O)CN
InChIInChI=1S/C24H35ClN4O3/c1-16-12-21(28-29(16)15-24(2,32)14-26)18-10-11-20(25)19(13-18)23(31)27-22(30)17-8-6-4-3-5-7-9-17/h10-13,17,22,30,32H,3-9,14-15,26H2,1-2H3,(H,27,31)
InChIKeyDXNJKNDRXUBLDB-UHFFFAOYSA-N
XLogP3.63
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide?
The IUPAC name of 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide (CID 18438636) is 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide.
What is the SMILES notation for 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide?
The canonical SMILES for 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide is Cc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCCC3)c2)nn1CC(C)(O)CN.
What is the InChIKey of 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide?
The InChIKey is DXNJKNDRXUBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O3/c1-16-12-21(28-29(16)15-24(2,32)14-26)18-10-11-20(25)19(13-18)23(31)27-22(30)17-8-6-4-3-5-7-9-17/h10-13,17,22,30,32H,3-9,14-15,26H2,1-2H3,(H,27,31).
What are the key properties of 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide?
5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide has a molecular weight of 463.02 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide is sourced from PubChem (CID 18438636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).