3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H28FN3O7 — CID 69050218

IUPAC3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20FN3.C6H8O7/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,18H,7-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHHTDCSUFZAHHOK-UHFFFAOYSA-N
MW465.48 g/mol
LogP1.71
Rot. Bonds7

About 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69050218) has the molecular formula C22H28FN3O7 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69050218
Molecular FormulaC22H28FN3O7
Molecular Weight465.48 g/mol
Exact Mass465.19
IUPAC Name3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20FN3.C6H8O7/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,18H,7-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHHTDCSUFZAHHOK-UHFFFAOYSA-N
XLogP1.71
TPSA161.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873384
3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 59752674
2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 11150379
3-(4-fluorophenyl)-3-hydroxy-4-methylpentanoic acid
CID 52983755
4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 66616388
N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 46205542
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
CID 68662783
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 155433309
N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672075
tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate
CID 173286392
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69050218) is 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HHTDCSUFZAHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3.C6H8O7/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,18H,7-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69050218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).