3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole

C23H22N6O — CID 136953119

IUPAC3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cn[nH]c3C)nn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C23H22N6O/c1-13-19(12-25-26-13)23-18-9-8-17(22-14(2)28-30-16(22)4)11-21(18)29(27-23)15(3)20-7-5-6-10-24-20/h5-12,15H,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyCQHHTSSKNSUDNF-HNNXBMFYSA-N
MW398.47 g/mol
LogP5.01
Rot. Bonds4

About 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole (PubChem CID 136953119) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole
PubChem CID136953119
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cn[nH]c3C)nn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C23H22N6O/c1-13-19(12-25-26-13)23-18-9-8-17(22-14(2)28-30-16(22)4)11-21(18)29(27-23)15(3)20-7-5-6-10-24-20/h5-12,15H,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyCQHHTSSKNSUDNF-HNNXBMFYSA-N
XLogP5.01
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole (CID 136953119) is 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3cn[nH]c3C)nn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole?
The InChIKey is CQHHTSSKNSUDNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-13-19(12-25-26-13)23-18-9-8-17(22-14(2)28-30-16(22)4)11-21(18)29(27-23)15(3)20-7-5-6-10-24-20/h5-12,15H,1-4H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole has a molecular weight of 398.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 136953119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).