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

C25H31ClN6O2 — CID 155381477

IUPAC5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCOCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C25H31ClN6O2/c1-23(15-34-16-23)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)9-28-32(21)19-10-27-31(11-19)25-12-24(13-25,14-25)17-33-2/h7-11H,3-6,12-17H2,1-2H3
InChIKeyUSSMAMRZWCSITF-UHFFFAOYSA-N
MW483.02 g/mol
LogP3.31
Rot. Bonds6

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

5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (PubChem CID 155381477) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
PubChem CID155381477
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCOCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIInChI=1S/C25H31ClN6O2/c1-23(15-34-16-23)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)9-28-32(21)19-10-27-31(11-19)25-12-24(13-25,14-25)17-33-2/h7-11H,3-6,12-17H2,1-2H3
InChIKeyUSSMAMRZWCSITF-UHFFFAOYSA-N
XLogP3.31
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (CID 155381477) is 5-chloro-1-[1-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is COCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2.
What is the InChIKey of 5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The InChIKey is USSMAMRZWCSITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-23(15-34-16-23)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)9-28-32(21)19-10-27-31(11-19)25-12-24(13-25,14-25)17-33-2/h7-11H,3-6,12-17H2,1-2H3.
What are the key properties of 5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
5-chloro-1-[1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole has a molecular weight of 483.02 g/mol, XLogP of 3.31, 6 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-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is sourced from PubChem (CID 155381477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).