N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide

C24H27N3O6 — CID 93130618

IUPACN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C24H27N3O6/c1-16(28)26(10-11-30-2)14-24(29)27-21(18-6-9-22-23(12-18)33-15-32-22)13-20(25-27)17-4-7-19(31-3)8-5-17/h4-9,12,21H,10-11,13-15H2,1-3H3/t21-/m0/s1
InChIKeyRVXILAZTQDHKAT-NRFANRHFSA-N
MW453.50 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide (PubChem CID 93130618) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
PubChem CID93130618
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC NameN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C24H27N3O6/c1-16(28)26(10-11-30-2)14-24(29)27-21(18-6-9-22-23(12-18)33-15-32-22)13-20(25-27)17-4-7-19(31-3)8-5-17/h4-9,12,21H,10-11,13-15H2,1-3H3/t21-/m0/s1
InChIKeyRVXILAZTQDHKAT-NRFANRHFSA-N
XLogP2.60
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93133352
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93132185
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
N-[2-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 83274982
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 94346307
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93130478
2-methoxy-N-(2-methoxyethyl)-N-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 71958741
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
CID 98423294
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131865
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide (CID 93130618) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RVXILAZTQDHKAT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-16(28)26(10-11-30-2)14-24(29)27-21(18-6-9-22-23(12-18)33-15-32-22)13-20(25-27)17-4-7-19(31-3)8-5-17/h4-9,12,21H,10-11,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide?
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 453.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 93130618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).