ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate

C19H25N3O7 — CID 124890931

IUPACethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H25N3O7/c1-5-29-16(24)9-12-17(19(25)22-21-12)11(8-15(20)23)10-6-13(26-2)18(28-4)14(7-10)27-3/h6-7,11H,5,8-9H2,1-4H3,(H2,20,23)(H2,21,22,25)/t11-/m0/s1
InChIKeyBSODZCBOHLYQRN-NSHDSACASA-N
MW407.42 g/mol
LogP0.84
Rot. Bonds10

About ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate

ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate (PubChem CID 124890931) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
PubChem CID124890931
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nameethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H25N3O7/c1-5-29-16(24)9-12-17(19(25)22-21-12)11(8-15(20)23)10-6-13(26-2)18(28-4)14(7-10)27-3/h6-7,11H,5,8-9H2,1-4H3,(H2,20,23)(H2,21,22,25)/t11-/m0/s1
InChIKeyBSODZCBOHLYQRN-NSHDSACASA-N
XLogP0.84
TPSA145.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
ethyl 2-[4-[(1R)-3-amino-1-(2-chloro-4-fluorophenyl)-3-oxopropyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
CID 124891567
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 71692099
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 95793135
methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
CID 102565052
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl 3-(4-hydroxy-3-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 75356615
ethyl 2-[6-(difluoromethyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]acetate
CID 133103499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate (CID 124890931) is ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate is CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate?
The InChIKey is BSODZCBOHLYQRN-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N3O7/c1-5-29-16(24)9-12-17(19(25)22-21-12)11(8-15(20)23)10-6-13(26-2)18(28-4)14(7-10)27-3/h6-7,11H,5,8-9H2,1-4H3,(H2,20,23)(H2,21,22,25)/t11-/m0/s1.
What are the key properties of ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate?
ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate has a molecular weight of 407.42 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate is sourced from PubChem (CID 124890931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).