3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

C18H22N4O2 — CID 95569735

IUPAC3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESCn1cc([C@H]2CCCN2CCCn2c(=O)oc3ccccc32)cn1
InChIInChI=1S/C18H22N4O2/c1-20-13-14(12-19-20)15-7-4-9-21(15)10-5-11-22-16-6-2-3-8-17(16)24-18(22)23/h2-3,6,8,12-13,15H,4-5,7,9-11H2,1H3/t15-/m1/s1
InChIKeySDJYTUUYCCHRSY-OAHLLOKOSA-N
MW326.40 g/mol
LogP2.56
Rot. Bonds5

About 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 95569735) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID95569735
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESCn1cc([C@H]2CCCN2CCCn2c(=O)oc3ccccc32)cn1
InChIInChI=1S/C18H22N4O2/c1-20-13-14(12-19-20)15-7-4-9-21(15)10-5-11-22-16-6-2-3-8-17(16)24-18(22)23/h2-3,6,8,12-13,15H,4-5,7,9-11H2,1H3/t15-/m1/s1
InChIKeySDJYTUUYCCHRSY-OAHLLOKOSA-N
XLogP2.56
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 71934041
3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95609452
3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95323720
3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 95977734
2-[2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]pyridine
CID 95326229
3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032773
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077
3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 155497432
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
3-[2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 95569779
N-(furan-2-ylmethyl)-N-methyl-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95570875
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 95569735) is 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is Cn1cc([C@H]2CCCN2CCCn2c(=O)oc3ccccc32)cn1.
What is the InChIKey of 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is SDJYTUUYCCHRSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-13-14(12-19-20)15-7-4-9-21(15)10-5-11-22-16-6-2-3-8-17(16)24-18(22)23/h2-3,6,8,12-13,15H,4-5,7,9-11H2,1H3/t15-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95569735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).