1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole

C36H40N8 — CID 161261602

IUPAC1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole
SMILESCc1[nH]nc2c(C)cccc12.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1nn(C)c2ccccc12
InChIInChI=1S/4C9H10N2/c1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-7(2)10-11-9(8)5-6;1-7-8-5-3-4-6-9(8)11(2)10-7;1-6-4-3-5-8-7(2)10-11-9(6)8/h2*3-5H,1-2H3,(H,10,11);3-6H,1-2H3;3-5H,1-2H3,(H,10,11)
InChIKeyVCPVHSJMRYKFPH-UHFFFAOYSA-N
MW584.77 g/mol
LogP8.42
Rot. Bonds

About 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole

1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole (PubChem CID 161261602) has the molecular formula C36H40N8 and a molecular weight of 584.77 g/mol. Its IUPAC name is 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole.

Molecular Properties

Compound Name1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole
PubChem CID161261602
Molecular FormulaC36H40N8
Molecular Weight584.77 g/mol
Exact Mass584.34
IUPAC Name1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole
SMILESCc1[nH]nc2c(C)cccc12.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1nn(C)c2ccccc12
InChIInChI=1S/4C9H10N2/c1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-7(2)10-11-9(8)5-6;1-7-8-5-3-4-6-9(8)11(2)10-7;1-6-4-3-5-8-7(2)10-11-9(6)8/h2*3-5H,1-2H3,(H,10,11);3-6H,1-2H3;3-5H,1-2H3,(H,10,11)
InChIKeyVCPVHSJMRYKFPH-UHFFFAOYSA-N
XLogP8.42
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(1-benzyltriazol-4-yl)-1H-indazole
CID 25164271
5-fluoro-3-[1-(5-fluoro-3-propan-2-yl-2H-indazol-6-yl)propan-2-yl]-1-methylindazole
CID 134224744
3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole
CID 134402303
5-fluoro-3-[1-(5-fluoro-3-propan-2-yl-2H-indazol-7-yl)propan-2-yl]-1-methylindazole
CID 137456208
3-ethyl-6-[1-(6-fluoro-2H-indazol-3-yl)ethyl]-1-methylindazole
CID 139513732
4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1-(1-phenylethyl)indazole
CID 142763269
4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indazole
CID 142763271
1-benzyl-4-(4-fluorophenyl)-5-(1H-indazol-5-yl)indazole
CID 142763274
4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1-(3-pyrrolidin-1-ylpropyl)indazole
CID 142763277
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
CID 145247928
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248226
10-(2-benzylpyrazol-3-yl)-12-fluoro-5-(1H-indazol-6-ylmethyl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene
CID 146433283

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole?
The IUPAC name of 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole (CID 161261602) is 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole.
What is the SMILES notation for 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole?
The canonical SMILES for 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole is Cc1[nH]nc2c(C)cccc12.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1nn(C)c2ccccc12.
What is the InChIKey of 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole?
The InChIKey is VCPVHSJMRYKFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H10N2/c1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-7(2)10-11-9(8)5-6;1-7-8-5-3-4-6-9(8)11(2)10-7;1-6-4-3-5-8-7(2)10-11-9(6)8/h2*3-5H,1-2H3,(H,10,11);3-6H,1-2H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole?
1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole has a molecular weight of 584.77 g/mol, XLogP of 8.42, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole is sourced from PubChem (CID 161261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).