(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C24H28N4O — CID 56747347

IUPAC(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)22(25)23(29)28-14-13-20-19(15-28)21(27-26-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,22H,13-15,25H2,1-3H3,(H,26,27)/t22-/m1/s1
InChIKeyZLIPGNHCZPGZNR-JOCHJYFZSA-N
MW388.52 g/mol
LogP4.00
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 56747347) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID56747347
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)22(25)23(29)28-14-13-20-19(15-28)21(27-26-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,22H,13-15,25H2,1-3H3,(H,26,27)/t22-/m1/s1
InChIKeyZLIPGNHCZPGZNR-JOCHJYFZSA-N
XLogP4.00
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
(4-phenyl-1H-imidazol-5-yl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56754225
(3-hydroxy-2-pyridinyl)-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 56870256
[(2R)-1,4-dioxan-2-yl]-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 95214816
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
furan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185455
4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540115
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-thiophen-3-ylmethanone
CID 42513893
(2R)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
CID 95552162
(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine
CID 159903974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 56747347) is (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is ZLIPGNHCZPGZNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,3)22(25)23(29)28-14-13-20-19(15-28)21(27-26-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,22H,13-15,25H2,1-3H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 388.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 56747347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).