1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine

C50H67N11 — CID 157315720

IUPAC1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine
SMILESCC(C)c1ccnn1C.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2n1C.CC(C)c1ncnc2cnn(C)c12.CC(C)c1nn(C)c2ccccc12
InChIInChI=1S/C12H15N.2C11H14N2.C9H12N4.C7H12N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-6(2)8-9-7(10-5-11-8)4-12-13(9)3;1-6(2)7-4-5-8-9(7)3/h4-9H,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyBDOJWCADETUULS-UHFFFAOYSA-N
MW822.16 g/mol
LogP11.73
Rot. Bonds5

About 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine

1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine (PubChem CID 157315720) has the molecular formula C50H67N11 and a molecular weight of 822.16 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine
PubChem CID157315720
Molecular FormulaC50H67N11
Molecular Weight822.16 g/mol
Exact Mass821.56
IUPAC Name1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine
SMILESCC(C)c1ccnn1C.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2n1C.CC(C)c1ncnc2cnn(C)c12.CC(C)c1nn(C)c2ccccc12
InChIInChI=1S/C12H15N.2C11H14N2.C9H12N4.C7H12N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-6(2)8-9-7(10-5-11-8)4-12-13(9)3;1-6(2)7-4-5-8-9(7)3/h4-9H,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyBDOJWCADETUULS-UHFFFAOYSA-N
XLogP11.73
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.16
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine?
The IUPAC name of 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine (CID 157315720) is 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine is CC(C)c1ccnn1C.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2n1C.CC(C)c1ncnc2cnn(C)c12.CC(C)c1nn(C)c2ccccc12.
What is the InChIKey of 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine?
The InChIKey is BDOJWCADETUULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.2C11H14N2.C9H12N4.C7H12N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-6(2)8-9-7(10-5-11-8)4-12-13(9)3;1-6(2)7-4-5-8-9(7)3/h4-9H,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine?
1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine has a molecular weight of 822.16 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-5-propan-2-ylpyrazole;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 157315720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).