3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole

C20H26N6 — CID 156661713

IUPAC3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole
SMILESCC(C)(C)c1cc(-c2nccc(-c3n[nH]c4c3CCCC4(C)C)n2)n[nH]1
InChIInChI=1S/C20H26N6/c1-19(2,3)15-11-14(23-24-15)18-21-10-8-13(22-18)16-12-7-6-9-20(4,5)17(12)26-25-16/h8,10-11H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyFPCNHNBVEPJFPD-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.17
Rot. Bonds2

About 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole

3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole (PubChem CID 156661713) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole.

Molecular Properties

Compound Name3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole
PubChem CID156661713
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole
SMILESCC(C)(C)c1cc(-c2nccc(-c3n[nH]c4c3CCCC4(C)C)n2)n[nH]1
InChIInChI=1S/C20H26N6/c1-19(2,3)15-11-14(23-24-15)18-21-10-8-13(22-18)16-12-7-6-9-20(4,5)17(12)26-25-16/h8,10-11H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyFPCNHNBVEPJFPD-UHFFFAOYSA-N
XLogP4.17
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole?
The IUPAC name of 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole (CID 156661713) is 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole.
What is the SMILES notation for 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole?
The canonical SMILES for 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole is CC(C)(C)c1cc(-c2nccc(-c3n[nH]c4c3CCCC4(C)C)n2)n[nH]1.
What is the InChIKey of 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole?
The InChIKey is FPCNHNBVEPJFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-19(2,3)15-11-14(23-24-15)18-21-10-8-13(22-18)16-12-7-6-9-20(4,5)17(12)26-25-16/h8,10-11H,6-7,9H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole?
3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole has a molecular weight of 350.47 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole is sourced from PubChem (CID 156661713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).