(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C25H31ClN6O3 — CID 164848091

IUPAC(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCOC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@@]7(C)COC[C@H]7O)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C25H31ClN6O3/c1-23(16-35-12-22(23)33)30-5-3-29(4-6-30)21-8-20-17(7-19(21)26)9-28-32(20)18-10-27-31(11-18)24-13-25(14-24,15-24)34-2/h7-11,22,33H,3-6,12-16H2,1-2H3/t22-,23+,24?,25?/m1/s1
InChIKeyZTRRYKOEWAISOU-ZFNFACSDSA-N
MW499.02 g/mol
LogP2.43
Rot. Bonds5

About (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 164848091) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID164848091
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCOC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@@]7(C)COC[C@H]7O)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C25H31ClN6O3/c1-23(16-35-12-22(23)33)30-5-3-29(4-6-30)21-8-20-17(7-19(21)26)9-28-32(20)18-10-27-31(11-18)24-13-25(14-24,15-24)34-2/h7-11,22,33H,3-6,12-16H2,1-2H3/t22-,23+,24?,25?/m1/s1
InChIKeyZTRRYKOEWAISOU-ZFNFACSDSA-N
XLogP2.43
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 164848091) is (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is COC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@@]7(C)COC[C@H]7O)CC6)cc54)cn3)(C1)C2.
What is the InChIKey of (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is ZTRRYKOEWAISOU-ZFNFACSDSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-23(16-35-12-22(23)33)30-5-3-29(4-6-30)21-8-20-17(7-19(21)26)9-28-32(20)18-10-27-31(11-18)24-13-25(14-24,15-24)34-2/h7-11,22,33H,3-6,12-16H2,1-2H3/t22-,23+,24?,25?/m1/s1.
What are the key properties of (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 499.02 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 164848091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).