5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one

C20H22N4O3 — CID 170504761

IUPAC5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2
InChIInChI=1S/C20H22N4O3/c1-20(2,3)19-21-15-12-23(10-9-16(15)27-19)18(26)14-11-17(25)24(22-14)13-7-5-4-6-8-13/h4-8,11,22H,9-10,12H2,1-3H3
InChIKeyPTKCZJFCXCWFEG-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.65
Rot. Bonds2

About 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one

5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 170504761) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID170504761
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2
InChIInChI=1S/C20H22N4O3/c1-20(2,3)19-21-15-12-23(10-9-16(15)27-19)18(26)14-11-17(25)24(22-14)13-7-5-4-6-8-13/h4-8,11,22H,9-10,12H2,1-3H3
InChIKeyPTKCZJFCXCWFEG-UHFFFAOYSA-N
XLogP2.65
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 71984489
(Z)-3-ethenylimino-1-[5-(3-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]prop-1-en-1-amine
CID 70214819
4-[(2-tert-butyl-6,7-dihydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]-1-(2,4-difluorophenyl)-2-pyrrolidinone
CID 170510210
1-(4-fluorophenyl)-3-[(2-isopropyl-6,7-dihydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]-4-methyl-2(1H)-pyridinone
CID 172670200
4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one
CID 23076547
4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one
CID 69216968
2-(2-Tert-butyl-4-methyl-1,3-oxazol-5-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 84575408
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 86822485
2-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 100718723
(2,5-Dimethyl-1,3-oxazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 146076173
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-phenylprop-2-enamide
CID 166419875
2-phenyl-5-{[2-(tetrahydro-3-furanyl)-6,7-dihydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one
CID 170503131

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one (CID 170504761) is 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one is CC(C)(C)c1nc2c(o1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2.
What is the InChIKey of 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PTKCZJFCXCWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)19-21-15-12-23(10-9-16(15)27-19)18(26)14-11-17(25)24(22-14)13-7-5-4-6-8-13/h4-8,11,22H,9-10,12H2,1-3H3.
What are the key properties of 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one?
5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170504761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).