N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide

C23H27N3O5 — CID 93130580

IUPACN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C23H27N3O5/c1-15(27)25(2)14-23(28)26-21(19-12-18(30-4)10-11-22(19)31-5)13-20(24-26)16-6-8-17(29-3)9-7-16/h6-12,21H,13-14H2,1-5H3/t21-/m0/s1
InChIKeyUUBKOJCXGJCVAQ-NRFANRHFSA-N
MW425.49 g/mol
LogP2.87
Rot. Bonds7

About N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide (PubChem CID 93130580) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
PubChem CID93130580
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C23H27N3O5/c1-15(27)25(2)14-23(28)26-21(19-12-18(30-4)10-11-22(19)31-5)13-20(24-26)16-6-8-17(29-3)9-7-16/h6-12,21H,13-14H2,1-5H3/t21-/m0/s1
InChIKeyUUBKOJCXGJCVAQ-NRFANRHFSA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 51068254
1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 42817328
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93130490
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058565
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93131312
N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93130487
1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93131724
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93131320
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide?
The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide (CID 93130580) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide is COc1ccc(C2=NN(C(=O)CN(C)C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)cc1.
What is the InChIKey of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide?
The InChIKey is UUBKOJCXGJCVAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15(27)25(2)14-23(28)26-21(19-12-18(30-4)10-11-22(19)31-5)13-20(24-26)16-6-8-17(29-3)9-7-16/h6-12,21H,13-14H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide?
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide has a molecular weight of 425.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 93130580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).