3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C18H22N4O2 — CID 95205926

IUPAC3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)n([C@H]2CCN(CCn3c(=O)oc4ccccc43)C2)n1
InChIInChI=1S/C18H22N4O2/c1-13-11-14(2)22(19-13)15-7-8-20(12-15)9-10-21-16-5-3-4-6-17(16)24-18(21)23/h3-6,11,15H,7-10,12H2,1-2H3/t15-/m0/s1
InChIKeyUQIOEUPJXDTHGA-HNNXBMFYSA-N
MW326.40 g/mol
LogP2.35
Rot. Bonds4

About 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 95205926) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID95205926
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)n([C@H]2CCN(CCn3c(=O)oc4ccccc43)C2)n1
InChIInChI=1S/C18H22N4O2/c1-13-11-14(2)22(19-13)15-7-8-20(12-15)9-10-21-16-5-3-4-6-17(16)24-18(21)23/h3-6,11,15H,7-10,12H2,1-2H3/t15-/m0/s1
InChIKeyUQIOEUPJXDTHGA-HNNXBMFYSA-N
XLogP2.35
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

Analyze 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124906909
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
5-methyl-N-[[(3S)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 97271643
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135109585
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 77081794
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99949576
2-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 124753304

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 95205926) is 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is Cc1cc(C)n([C@H]2CCN(CCn3c(=O)oc4ccccc43)C2)n1.
What is the InChIKey of 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is UQIOEUPJXDTHGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-11-14(2)22(19-13)15-7-8-20(12-15)9-10-21-16-5-3-4-6-17(16)24-18(21)23/h3-6,11,15H,7-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95205926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).