1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

C22H23N3O3 — CID 46031045

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O3/c26-22(14-24-10-4-5-11-24)25-19(13-18(23-25)16-6-2-1-3-7-16)17-8-9-20-21(12-17)28-15-27-20/h1-3,6-9,12,19H,4-5,10-11,13-15H2
InChIKeyGKWJPQSIUQHQRB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 46031045) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
PubChem CID46031045
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O3/c26-22(14-24-10-4-5-11-24)25-19(13-18(23-25)16-6-2-1-3-7-16)17-8-9-20-21(12-17)28-15-27-20/h1-3,6-9,12,19H,4-5,10-11,13-15H2
InChIKeyGKWJPQSIUQHQRB-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227914
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999
1-[(3R)-5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 52791231
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93227310
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93228105
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230052
1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844686

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (CID 46031045) is 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is GKWJPQSIUQHQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-22(14-24-10-4-5-11-24)25-19(13-18(23-25)16-6-2-1-3-7-16)17-8-9-20-21(12-17)28-15-27-20/h1-3,6-9,12,19H,4-5,10-11,13-15H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 377.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46031045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).