N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide

C26H29N3O2 — CID 167700365

IUPACN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
SMILESCc1nn(C)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)[C@H](NC(=O)c1ccccc1)C(=O)C2
InChIInChI=1S/C26H29N3O2/c1-16-22-20(29(5)28-16)15-21(30)24(27-25(31)18-9-7-6-8-10-18)23(22)17-11-13-19(14-12-17)26(2,3)4/h6-14,23-24H,15H2,1-5H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyYHEUZZQPCDUVLT-DNQXCXABSA-N
MW415.54 g/mol
LogP4.08
Rot. Bonds3

About N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide

N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide (PubChem CID 167700365) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
PubChem CID167700365
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide
SMILESCc1nn(C)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)[C@H](NC(=O)c1ccccc1)C(=O)C2
InChIInChI=1S/C26H29N3O2/c1-16-22-20(29(5)28-16)15-21(30)24(27-25(31)18-9-7-6-8-10-18)23(22)17-11-13-19(14-12-17)26(2,3)4/h6-14,23-24H,15H2,1-5H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyYHEUZZQPCDUVLT-DNQXCXABSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide?
The IUPAC name of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide (CID 167700365) is N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide.
What is the SMILES notation for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide?
The canonical SMILES for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide is Cc1nn(C)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)[C@H](NC(=O)c1ccccc1)C(=O)C2.
What is the InChIKey of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide?
The InChIKey is YHEUZZQPCDUVLT-DNQXCXABSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-16-22-20(29(5)28-16)15-21(30)24(27-25(31)18-9-7-6-8-10-18)23(22)17-11-13-19(14-12-17)26(2,3)4/h6-14,23-24H,15H2,1-5H3,(H,27,31)/t23-,24-/m1/s1.
What are the key properties of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide?
N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]benzamide is sourced from PubChem (CID 167700365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).