amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol

C24H30N4O — CID 163570866

IUPACamino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol
SMILESCc1cc(C)c(N2CCCCc3c2nn(C)c3C(N)(O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H30N4O/c1-16-14-17(2)21(18(3)15-16)28-13-9-8-12-20-22(27(4)26-23(20)28)24(25,29)19-10-6-5-7-11-19/h5-7,10-11,14-15,29H,8-9,12-13,25H2,1-4H3
InChIKeyFZFPRWXWGXDHPJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.97
Rot. Bonds3

About amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol

amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol (PubChem CID 163570866) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol.

Molecular Properties

Compound Nameamino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol
PubChem CID163570866
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Nameamino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol
SMILESCc1cc(C)c(N2CCCCc3c2nn(C)c3C(N)(O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H30N4O/c1-16-14-17(2)21(18(3)15-16)28-13-9-8-12-20-22(27(4)26-23(20)28)24(25,29)19-10-6-5-7-11-19/h5-7,10-11,14-15,29H,8-9,12-13,25H2,1-4H3
InChIKeyFZFPRWXWGXDHPJ-UHFFFAOYSA-N
XLogP3.97
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]pentan-3-ol
CID 23527162
7-(2-amino-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 141121374
N-benzyl-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 23527221
3-(2,6-dimethoxyphenyl)-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine
CID 22136302
2-methyl-N-propyl-N-(1H-pyrrol-2-ylmethyl)-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 23527202
2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine
CID 91803757
N-methoxy-2-[2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]ethanimine
CID 87928133
2-methyl-N-[(1-methylpyrrol-2-yl)methyl]-N-propyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 23527197
2-methyl-N-[(4-propyl-1,3-thiazol-2-yl)methyl]-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 69472854
N-(1-methoxybutan-2-yl)-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 158275183
3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine
CID 161202652
N-(2-methoxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine
CID 23527212

Frequently Asked Questions

What is the IUPAC name of amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol?
The IUPAC name of amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol (CID 163570866) is amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol.
What is the SMILES notation for amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol?
The canonical SMILES for amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol is Cc1cc(C)c(N2CCCCc3c2nn(C)c3C(N)(O)c2ccccc2)c(C)c1.
What is the InChIKey of amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol?
The InChIKey is FZFPRWXWGXDHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-16-14-17(2)21(18(3)15-16)28-13-9-8-12-20-22(27(4)26-23(20)28)24(25,29)19-10-6-5-7-11-19/h5-7,10-11,14-15,29H,8-9,12-13,25H2,1-4H3.
What are the key properties of amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol?
amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol has a molecular weight of 390.53 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-methyl-8-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-3-yl]-phenylmethanol is sourced from PubChem (CID 163570866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).