2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone

C16H16N4O2 — CID 126946357

IUPAC2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(n2cccn2)C1
InChIInChI=1S/C16H16N4O2/c21-16(10-14-13-4-1-2-5-15(13)22-18-14)19-9-6-12(11-19)20-8-3-7-17-20/h1-5,7-8,12H,6,9-11H2
InChIKeyZJTAWZRLTLTLHP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.04
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 126946357) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
PubChem CID126946357
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(n2cccn2)C1
InChIInChI=1S/C16H16N4O2/c21-16(10-14-13-4-1-2-5-15(13)22-18-14)19-9-6-12(11-19)20-8-3-7-17-20/h1-5,7-8,12H,6,9-11H2
InChIKeyZJTAWZRLTLTLHP-UHFFFAOYSA-N
XLogP2.04
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126948571
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]ethanone
CID 124568654
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone (CID 126946357) is 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCC(n2cccn2)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is ZJTAWZRLTLTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c21-16(10-14-13-4-1-2-5-15(13)22-18-14)19-9-6-12(11-19)20-8-3-7-17-20/h1-5,7-8,12H,6,9-11H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 296.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 126946357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).