4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H12BrClN8O — CID 17022535

IUPAC4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3ccn(COc4ccc(Cl)cc4Br)n3)nc21
InChIInChI=1S/C17H12BrClN8O/c1-25-16-11(7-21-25)17-22-15(24-27(17)8-20-16)13-4-5-26(23-13)9-28-14-3-2-10(19)6-12(14)18/h2-8H,9H2,1H3
InChIKeyOATSIGNMWHNNCB-UHFFFAOYSA-N
MW459.70 g/mol
LogP3.33
Rot. Bonds4

About 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 17022535) has the molecular formula C17H12BrClN8O and a molecular weight of 459.70 g/mol. Its IUPAC name is 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID17022535
Molecular FormulaC17H12BrClN8O
Molecular Weight459.70 g/mol
Exact Mass458.00
IUPAC Name4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3ccn(COc4ccc(Cl)cc4Br)n3)nc21
InChIInChI=1S/C17H12BrClN8O/c1-25-16-11(7-21-25)17-22-15(24-27(17)8-20-16)13-4-5-26(23-13)9-28-14-3-2-10(19)6-12(14)18/h2-8H,9H2,1H3
InChIKeyOATSIGNMWHNNCB-UHFFFAOYSA-N
XLogP3.33
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

10-methyl-4-[1-[(4-propan-2-ylphenoxy)methyl]pyrazol-3-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571541
2-[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583401
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571504
4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18141151
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
4-[3-[(2,3-dichlorophenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582593
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278682
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278589
10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777402
4-[2-(difluoromethoxy)phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776831
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278699

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 17022535) is 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(-c3ccn(COc4ccc(Cl)cc4Br)n3)nc21.
What is the InChIKey of 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is OATSIGNMWHNNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN8O/c1-25-16-11(7-21-25)17-22-15(24-27(17)8-20-16)13-4-5-26(23-13)9-28-14-3-2-10(19)6-12(14)18/h2-8H,9H2,1H3.
What are the key properties of 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 459.70 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 17022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).