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

C23H25N3O3 — CID 93228961

IUPAC1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2ccccc2)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c27-23(15-25-11-5-2-6-12-25)26-20(14-19(24-26)17-7-3-1-4-8-17)18-9-10-21-22(13-18)29-16-28-21/h1,3-4,7-10,13,20H,2,5-6,11-12,14-16H2/t20-/m0/s1
InChIKeyLUUAQYUERHVCKL-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.58
Rot. Bonds4

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

1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 93228961) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID93228961
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2ccccc2)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c27-23(15-25-11-5-2-6-12-25)26-20(14-19(24-26)17-7-3-1-4-8-17)18-9-10-21-22(13-18)29-16-28-21/h1,3-4,7-10,13,20H,2,5-6,11-12,14-16H2/t20-/m0/s1
InChIKeyLUUAQYUERHVCKL-FQEVSTJZSA-N
XLogP3.58
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
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-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844686
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 93228961) is 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1N=C(c2ccccc2)C[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is LUUAQYUERHVCKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-23(15-25-11-5-2-6-12-25)26-20(14-19(24-26)17-7-3-1-4-8-17)18-9-10-21-22(13-18)29-16-28-21/h1,3-4,7-10,13,20H,2,5-6,11-12,14-16H2/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 391.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 93228961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).