2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol

C23H27ClF3N3O — CID 42643490

IUPAC2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol
SMILESOC1(C(F)(F)F)C2CCCCCCCCCCC2=NN1c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H27ClF3N3O/c24-16-11-12-17-20(15-16)28-14-13-21(17)30-22(31,23(25,26)27)18-9-7-5-3-1-2-4-6-8-10-19(18)29-30/h11-15,18,31H,1-10H2
InChIKeyIPZWZSGLISPBDX-UHFFFAOYSA-N
MW453.94 g/mol
LogP6.85
Rot. Bonds1

About 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol

2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol (PubChem CID 42643490) has the molecular formula C23H27ClF3N3O and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol.

Molecular Properties

Compound Name2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol
PubChem CID42643490
Molecular FormulaC23H27ClF3N3O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol
SMILESOC1(C(F)(F)F)C2CCCCCCCCCCC2=NN1c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H27ClF3N3O/c24-16-11-12-17-20(15-16)28-14-13-21(17)30-22(31,23(25,26)27)18-9-7-5-3-1-2-4-6-8-10-19(18)29-30/h11-15,18,31H,1-10H2
InChIKeyIPZWZSGLISPBDX-UHFFFAOYSA-N
XLogP6.85
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol?
The IUPAC name of 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol (CID 42643490) is 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol.
What is the SMILES notation for 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol?
The canonical SMILES for 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol is OC1(C(F)(F)F)C2CCCCCCCCCCC2=NN1c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol?
The InChIKey is IPZWZSGLISPBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O/c24-16-11-12-17-20(15-16)28-14-13-21(17)30-22(31,23(25,26)27)18-9-7-5-3-1-2-4-6-8-10-19(18)29-30/h11-15,18,31H,1-10H2.
What are the key properties of 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol?
2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol has a molecular weight of 453.94 g/mol, XLogP of 6.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-3aH-cyclododeca[c]pyrazol-3-ol is sourced from PubChem (CID 42643490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).