1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C16H19N3O5 — CID 29089861

IUPAC1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)Cn2cc(C(=O)O)cn2)c1
InChIInChI=1S/C16H19N3O5/c1-10(13-6-12(23-2)4-5-14(13)24-3)18-15(20)9-19-8-11(7-17-19)16(21)22/h4-8,10H,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m1/s1
InChIKeyYATAHJYJVUGBCQ-SNVBAGLBSA-N
MW333.34 g/mol
LogP1.48
Rot. Bonds7

About 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 29089861) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID29089861
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)Cn2cc(C(=O)O)cn2)c1
InChIInChI=1S/C16H19N3O5/c1-10(13-6-12(23-2)4-5-14(13)24-3)18-15(20)9-19-8-11(7-17-19)16(21)22/h4-8,10H,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m1/s1
InChIKeyYATAHJYJVUGBCQ-SNVBAGLBSA-N
XLogP1.48
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[1-(2,5-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505031
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017569
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595828
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95311777
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 19518123
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94200377
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8754329
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 46828934
N-[1-(2,5-dimethoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 85019951
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 29089861) is 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is COc1ccc(OC)c([C@@H](C)NC(=O)Cn2cc(C(=O)O)cn2)c1.
What is the InChIKey of 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is YATAHJYJVUGBCQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(13-6-12(23-2)4-5-14(13)24-3)18-15(20)9-19-8-11(7-17-19)16(21)22/h4-8,10H,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m1/s1.
What are the key properties of 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29089861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).