7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one

C18H17N3O4 — CID 171909704

IUPAC7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C18H17N3O4/c22-17(21-8-6-13(10-21)15-5-7-19-20-15)11-24-14-3-1-12-2-4-18(23)25-16(12)9-14/h1-5,7,9,13H,6,8,10-11H2,(H,19,20)
InChIKeyYYUZCWRQYPNAIU-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.91
Rot. Bonds4

About 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one

7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one (PubChem CID 171909704) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
PubChem CID171909704
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C18H17N3O4/c22-17(21-8-6-13(10-21)15-5-7-19-20-15)11-24-14-3-1-12-2-4-18(23)25-16(12)9-14/h1-5,7,9,13H,6,8,10-11H2,(H,19,20)
InChIKeyYYUZCWRQYPNAIU-UHFFFAOYSA-N
XLogP1.91
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethoxy]chromen-2-one
CID 120994735
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387457
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745
7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386925
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
CID 171909951
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one?
The IUPAC name of 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one (CID 171909704) is 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one?
The canonical SMILES for 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one?
The InChIKey is YYUZCWRQYPNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17(21-8-6-13(10-21)15-5-7-19-20-15)11-24-14-3-1-12-2-4-18(23)25-16(12)9-14/h1-5,7,9,13H,6,8,10-11H2,(H,19,20).
What are the key properties of 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one?
7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one has a molecular weight of 339.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 171909704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).