ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate

C19H25N3O4 — CID 124734868

IUPACethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](O)C(=O)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C19H25N3O4/c1-3-26-18(24)12-17(23)19(25)20-11-7-8-15-13-22(21-14(15)2)16-9-5-4-6-10-16/h4-6,9-10,13,17,23H,3,7-8,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1
InChIKeyMUPSGOGRKCRLQS-QGZVFWFLSA-N
MW359.43 g/mol
LogP1.54
Rot. Bonds9

About ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate

ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate (PubChem CID 124734868) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
PubChem CID124734868
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](O)C(=O)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C19H25N3O4/c1-3-26-18(24)12-17(23)19(25)20-11-7-8-15-13-22(21-14(15)2)16-9-5-4-6-10-16/h4-6,9-10,13,17,23H,3,7-8,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1
InChIKeyMUPSGOGRKCRLQS-QGZVFWFLSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162834
4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1H-pyrrole-3-carboxamide
CID 122131967
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 55719016
2-ethoxy-N-[2-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-2-oxoethyl]benzamide
CID 46426764
3,5-dimethoxy-4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 55644256
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-3-carboxamide
CID 46426573
3,6-dichloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 46473562
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-propan-2-ylsulfonylbenzamide
CID 55933539
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46473758
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide
CID 55644599
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 60511426
2-cyclobutyloxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 86971711

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate (CID 124734868) is ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate is CCOC(=O)C[C@@H](O)C(=O)NCCCc1cn(-c2ccccc2)nc1C.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate?
The InChIKey is MUPSGOGRKCRLQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-26-18(24)12-17(23)19(25)20-11-7-8-15-13-22(21-14(15)2)16-9-5-4-6-10-16/h4-6,9-10,13,17,23H,3,7-8,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate?
ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate has a molecular weight of 359.43 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate is sourced from PubChem (CID 124734868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).