5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole

C24H29ClN6O2 — CID 177380067

IUPAC5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCOC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C24H29ClN6O2/c1-22(15-33-16-22)29-5-3-28(4-6-29)21-8-20-17(7-19(21)25)9-27-31(20)18-10-26-30(11-18)23-12-24(13-23,14-23)32-2/h7-11H,3-6,12-16H2,1-2H3
InChIKeyRKBKBRVUZFWVRP-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.06
Rot. Bonds5

About 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole

5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (PubChem CID 177380067) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole.

Molecular Properties

Compound Name5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
PubChem CID177380067
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCOC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C24H29ClN6O2/c1-22(15-33-16-22)29-5-3-28(4-6-29)21-8-20-17(7-19(21)25)9-27-31(20)18-10-26-30(11-18)23-12-24(13-23,14-23)32-2/h7-11H,3-6,12-16H2,1-2H3
InChIKeyRKBKBRVUZFWVRP-UHFFFAOYSA-N
XLogP3.06
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The IUPAC name of 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (CID 177380067) is 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole.
What is the SMILES notation for 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The canonical SMILES for 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is COC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2.
What is the InChIKey of 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The InChIKey is RKBKBRVUZFWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-22(15-33-16-22)29-5-3-28(4-6-29)21-8-20-17(7-19(21)25)9-27-31(20)18-10-26-30(11-18)23-12-24(13-23,14-23)32-2/h7-11H,3-6,12-16H2,1-2H3.
What are the key properties of 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole has a molecular weight of 468.99 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is sourced from PubChem (CID 177380067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).