[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C22H20N4O2 — CID 42096651

IUPAC[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C22H20N4O2/c27-22(26-11-10-18-17(14-26)13-23-25-18)16-7-8-20-19(12-16)24-21(28-20)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-13H,6,9-11,14H2,(H,23,25)
InChIKeyNHMYUBDAQWVQKI-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.53
Rot. Bonds4

About [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 42096651) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID42096651
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C22H20N4O2/c27-22(26-11-10-18-17(14-26)13-23-25-18)16-7-8-20-19(12-16)24-21(28-20)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-13H,6,9-11,14H2,(H,23,25)
InChIKeyNHMYUBDAQWVQKI-UHFFFAOYSA-N
XLogP3.53
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methanone
CID 45226885
6-methyl-4-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
CID 170502130
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
1H-indol-2-yl(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 139328420
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
CID 86859855
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859788
(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859849
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 170509843
[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 70758004
N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42098920

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 42096651) is [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCc2[nH]ncc2C1.
What is the InChIKey of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is NHMYUBDAQWVQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-22(26-11-10-18-17(14-26)13-23-25-18)16-7-8-20-19(12-16)24-21(28-20)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-13H,6,9-11,14H2,(H,23,25).
What are the key properties of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 372.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 42096651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).