tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate

C30H35N5O4 — CID 86592768

IUPACtert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)n1nc(-c2c(-c3ccccc3)nn3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc23)ccc1=O
InChIInChI=1S/C30H35N5O4/c1-20(2)35-26(36)12-11-24(31-35)27-25-19-23(15-18-34(25)32-28(27)21-9-7-6-8-10-21)38-22-13-16-33(17-14-22)29(37)39-30(3,4)5/h6-12,15,18-20,22H,13-14,16-17H2,1-5H3
InChIKeyUNMQKOTXLVXIRS-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 86592768) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate
PubChem CID86592768
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Nametert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)n1nc(-c2c(-c3ccccc3)nn3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc23)ccc1=O
InChIInChI=1S/C30H35N5O4/c1-20(2)35-26(36)12-11-24(31-35)27-25-19-23(15-18-34(25)32-28(27)21-9-7-6-8-10-21)38-22-13-16-33(17-14-22)29(37)39-30(3,4)5/h6-12,15,18-20,22H,13-14,16-17H2,1-5H3
InChIKeyUNMQKOTXLVXIRS-UHFFFAOYSA-N
XLogP5.58
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate (CID 86592768) is tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate is CC(C)n1nc(-c2c(-c3ccccc3)nn3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc23)ccc1=O.
What is the InChIKey of tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is UNMQKOTXLVXIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-20(2)35-26(36)12-11-24(31-35)27-25-19-23(15-18-34(25)32-28(27)21-9-7-6-8-10-21)38-22-13-16-33(17-14-22)29(37)39-30(3,4)5/h6-12,15,18-20,22H,13-14,16-17H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-phenylpyrazolo[1,5-a]pyridin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86592768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).