1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C23H19N3O5 — CID 90586302

IUPAC1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)C2)Oc2ccccc21
InChIInChI=1S/C23H19N3O5/c27-18-11-23(31-19-4-2-1-3-15(18)19)7-8-26(12-23)22(28)17-10-16(24-25-17)14-5-6-20-21(9-14)30-13-29-20/h1-6,9-10H,7-8,11-13H2,(H,24,25)
InChIKeyGECOJENAOMPTNJ-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.06
Rot. Bonds2

About 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 90586302) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID90586302
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)C2)Oc2ccccc21
InChIInChI=1S/C23H19N3O5/c27-18-11-23(31-19-4-2-1-3-15(18)19)7-8-26(12-23)22(28)17-10-16(24-25-17)14-5-6-20-21(9-14)30-13-29-20/h1-6,9-10H,7-8,11-13H2,(H,24,25)
InChIKeyGECOJENAOMPTNJ-UHFFFAOYSA-N
XLogP3.06
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586212
(2R)-1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97415034
1'-(4-thiophen-3-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586111
1'-(4-chlorobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585858
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
1'-(2,1,3-benzothiadiazole-5-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 71805919
1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586305
1'-[4-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585914
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 90586302) is 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is O=C1CC2(CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)C2)Oc2ccccc21.
What is the InChIKey of 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is GECOJENAOMPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c27-18-11-23(31-19-4-2-1-3-15(18)19)7-8-26(12-23)22(28)17-10-16(24-25-17)14-5-6-20-21(9-14)30-13-29-20/h1-6,9-10H,7-8,11-13H2,(H,24,25).
What are the key properties of 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 417.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 90586302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).