1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C21H30ClN3O2 — CID 134373971

IUPAC1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H30ClN3O2/c1-13(2)9-18(26)25-7-5-15(6-8-25)21(3,4)20(27)17-11-16(22)10-14-12-23-24-19(14)17/h10-13,15,20,27H,5-9H2,1-4H3,(H,23,24)
InChIKeyQQHBNXUOACYZCS-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.56
Rot. Bonds5

About 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 134373971) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID134373971
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H30ClN3O2/c1-13(2)9-18(26)25-7-5-15(6-8-25)21(3,4)20(27)17-11-16(22)10-14-12-23-24-19(14)17/h10-13,15,20,27H,5-9H2,1-4H3,(H,23,24)
InChIKeyQQHBNXUOACYZCS-UHFFFAOYSA-N
XLogP4.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 134373971) is 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(C(C)(C)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QQHBNXUOACYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-13(2)9-18(26)25-7-5-15(6-8-25)21(3,4)20(27)17-11-16(22)10-14-12-23-24-19(14)17/h10-13,15,20,27H,5-9H2,1-4H3,(H,23,24).
What are the key properties of 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 391.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134373971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).