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

C24H33F3N4O — CID 137455809

IUPAC[5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)CN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H33F3N4O/c1-16(2)14-30-11-5-8-21-19(15-30)22(29-28-21)23(32)31-12-9-17(10-13-31)18-6-3-4-7-20(18)24(25,26)27/h3-4,6-7,16-17,23,32H,5,8-15H2,1-2H3,(H,28,29)
InChIKeyBRIXOJIPUFKJRS-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.70
Rot. Bonds5

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

[5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 137455809) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is [5-(2-methylpropyl)-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-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID137455809
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Name[5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)CN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H33F3N4O/c1-16(2)14-30-11-5-8-21-19(15-30)22(29-28-21)23(32)31-12-9-17(10-13-31)18-6-3-4-7-20(18)24(25,26)27/h3-4,6-7,16-17,23,32H,5,8-15H2,1-2H3,(H,28,29)
InChIKeyBRIXOJIPUFKJRS-UHFFFAOYSA-N
XLogP4.70
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-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-(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) is [5-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is CC(C)CN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is BRIXOJIPUFKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-16(2)14-30-11-5-8-21-19(15-30)22(29-28-21)23(32)31-12-9-17(10-13-31)18-6-3-4-7-20(18)24(25,26)27/h3-4,6-7,16-17,23,32H,5,8-15H2,1-2H3,(H,28,29).
What are the key properties of [5-(2-methylpropyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
[5-(2-methylpropyl)-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 450.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-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 137455809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).