3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

C18H22N4O2 — CID 95609452

IUPAC3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H22N4O2/c23-18-22(16-7-1-2-8-17(16)24-18)13-5-11-20-10-3-6-15(20)14-21-12-4-9-19-21/h1-2,4,7-9,12,15H,3,5-6,10-11,13-14H2/t15-/m1/s1
InChIKeyUHNWNORERKRIIP-OAHLLOKOSA-N
MW326.40 g/mol
LogP2.35
Rot. Bonds6

About 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 95609452) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID95609452
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H22N4O2/c23-18-22(16-7-1-2-8-17(16)24-18)13-5-11-20-10-3-6-15(20)14-21-12-4-9-19-21/h1-2,4,7-9,12,15H,3,5-6,10-11,13-14H2/t15-/m1/s1
InChIKeyUHNWNORERKRIIP-OAHLLOKOSA-N
XLogP2.35
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95323720
3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95569735
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 77094773
3-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 71934041
1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole
CID 95313531
3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95609241
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
1-phenyl-5-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]tetrazole
CID 95340718
1-piperidin-1-yl-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323418
3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032773
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 46981076

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 95609452) is 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is UHNWNORERKRIIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18-22(16-7-1-2-8-17(16)24-18)13-5-11-20-10-3-6-15(20)14-21-12-4-9-19-21/h1-2,4,7-9,12,15H,3,5-6,10-11,13-14H2/t15-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95609452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).