(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide

C23H27N3O6 — CID 125124290

IUPAC(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
SMILESCOc1ccc(Cc2[nH][nH]c(=O)c2[C@@H](CC(N)=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C23H27N3O6/c1-29-14-7-5-13(6-8-14)9-17-22(23(28)26-25-17)16(11-21(24)27)15-10-19(31-3)20(32-4)12-18(15)30-2/h5-8,10,12,16H,9,11H2,1-4H3,(H2,24,27)(H2,25,26,28)/t16-/m0/s1
InChIKeyZOKVOABTENDPMN-INIZCTEOSA-N
MW441.48 g/mol
LogP2.34
Rot. Bonds10

About (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide

(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide (PubChem CID 125124290) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
PubChem CID125124290
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
SMILESCOc1ccc(Cc2[nH][nH]c(=O)c2[C@@H](CC(N)=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C23H27N3O6/c1-29-14-7-5-13(6-8-14)9-17-22(23(28)26-25-17)16(11-21(24)27)15-10-19(31-3)20(32-4)12-18(15)30-2/h5-8,10,12,16H,9,11H2,1-4H3,(H2,24,27)(H2,25,26,28)/t16-/m0/s1
InChIKeyZOKVOABTENDPMN-INIZCTEOSA-N
XLogP2.34
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(furan-2-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanamide
CID 125123660
3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
CID 102564424
methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
3-(7-methoxy-2-oxo-1H-quinolin-3-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91641112
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97426489
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424067
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
CID 124890931
methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 91637720
methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97488849
3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
CID 97426262

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide (CID 125124290) is (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide is COc1ccc(Cc2[nH][nH]c(=O)c2[C@@H](CC(N)=O)c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
The InChIKey is ZOKVOABTENDPMN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-29-14-7-5-13(6-8-14)9-17-22(23(28)26-25-17)16(11-21(24)27)15-10-19(31-3)20(32-4)12-18(15)30-2/h5-8,10,12,16H,9,11H2,1-4H3,(H2,24,27)(H2,25,26,28)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide?
(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide has a molecular weight of 441.48 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125124290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).