(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

C21H27F3N4O3S — CID 162573571

IUPAC(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCS(=O)(=O)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H27F3N4O3S/c1-32(30,31)28-10-4-7-18-16(13-28)19(26-25-18)20(29)27-11-8-14(9-12-27)15-5-2-3-6-17(15)21(22,23)24/h2-3,5-6,14,20,29H,4,7-13H2,1H3,(H,25,26)
InChIKeyJLYVMIOJRNUOSJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.01
Rot. Bonds4

About (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 162573571) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID162573571
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCS(=O)(=O)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H27F3N4O3S/c1-32(30,31)28-10-4-7-18-16(13-28)19(26-25-18)20(29)27-11-8-14(9-12-27)15-5-2-3-6-17(15)21(22,23)24/h2-3,5-6,14,20,29H,4,7-13H2,1H3,(H,25,26)
InChIKeyJLYVMIOJRNUOSJ-UHFFFAOYSA-N
XLogP3.01
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanol
CID 123387571
[(2-chlorophenyl)methyl-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124199088
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol
CID 134224693
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol
CID 135191334
[5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137455809
(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137455813
1-[3-[Hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 137456422
(5-Propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137456585
[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137456592
[5-(2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137456731
4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137456802
[5-(2-Methylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 138592639

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The IUPAC name of (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (CID 162573571) is (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.
What is the SMILES notation for (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The canonical SMILES for (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is CS(=O)(=O)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is JLYVMIOJRNUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-32(30,31)28-10-4-7-18-16(13-28)19(26-25-18)20(29)27-11-8-14(9-12-27)15-5-2-3-6-17(15)21(22,23)24/h2-3,5-6,14,20,29H,4,7-13H2,1H3,(H,25,26).
What are the key properties of (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
(5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol has a molecular weight of 472.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is sourced from PubChem (CID 162573571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).