N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide

C21H23ClN4O2 — CID 51584486

About N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 51584486) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 51584486
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)on1
• InChI: InChI=1S/C21H23ClN4O2/c1-13-8-19(28-25-13)20(27)24-17-9-21(2,3)10-18-15(17)11-23-26(18)12-14-6-4-5-7-16(14)22/h4-8,11,17H,9-10,12H2,1-3H3,(H,24,27)/t17-/m0/s1
• InChIKey: KANKZJWUGWDPEO-KRWDZBQOSA-N
• XLogP: 4.32
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 51584486) is N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)on1.

What is the InChIKey of N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The InChIKey is KANKZJWUGWDPEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-8-19(28-25-13)20(27)24-17-9-21(2,3)10-18-15(17)11-23-26(18)12-14-6-4-5-7-16(14)22/h4-8,11,17H,9-10,12H2,1-3H3,(H,24,27)/t17-/m0/s1.

What are the key properties of N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide?

N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[(2-chlorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51584486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).