(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 155867022

IUPAC(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1n[nH]c2c1CCN(C(=O)C1CC(O)C1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c1-12-4-2-3-5-15(12)18-16-6-8-22(9-7-17(16)20-21-18)19(24)13-10-14(23)11-13;3-2(4,5)1(6)7/h2-5,13-14,23H,6-11H2,1H3,(H,20,21);(H,6,7)
InChIKeyMDZMCLPDHWENFM-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.72
Rot. Bonds2

About (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid

(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867022) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155867022
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1n[nH]c2c1CCN(C(=O)C1CC(O)C1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c1-12-4-2-3-5-15(12)18-16-6-8-22(9-7-17(16)20-21-18)19(24)13-10-14(23)11-13;3-2(4,5)1(6)7/h2-5,13-14,23H,6-11H2,1H3,(H,20,21);(H,6,7)
InChIKeyMDZMCLPDHWENFM-UHFFFAOYSA-N
XLogP2.72
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868130
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154821382
azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571618
2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868296
2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868125
2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
CID 146046666
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
3-cyclopentyl-1-[3-(2-methylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
CID 10064800
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540
(2R)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 56754577
3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155841839
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867022) is (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccccc1-c1n[nH]c2c1CCN(C(=O)C1CC(O)C1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDZMCLPDHWENFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c1-12-4-2-3-5-15(12)18-16-6-8-22(9-7-17(16)20-21-18)19(24)13-10-14(23)11-13;3-2(4,5)1(6)7/h2-5,13-14,23H,6-11H2,1H3,(H,20,21);(H,6,7).
What are the key properties of (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid?
(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).