methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C21H28N4O4 — CID 9470585

IUPACmethyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCNC(=O)[C@H](C)NC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1
InChIInChI=1S/C21H28N4O4/c1-6-22-20(27)14(3)23-21(28)16-7-9-17(10-8-16)25-15(4)18(13(2)24-25)11-12-19(26)29-5/h7-10,14H,6,11-12H2,1-5H3,(H,22,27)(H,23,28)/t14-/m0/s1
InChIKeyUHXKZRCAHUXKRU-AWEZNQCLSA-N
MW400.48 g/mol
LogP1.85
Rot. Bonds8

About methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 9470585) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID9470585
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCNC(=O)[C@H](C)NC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1
InChIInChI=1S/C21H28N4O4/c1-6-22-20(27)14(3)23-21(28)16-7-9-17(10-8-16)25-15(4)18(13(2)24-25)11-12-19(26)29-5/h7-10,14H,6,11-12H2,1-5H3,(H,22,27)(H,23,28)/t14-/m0/s1
InChIKeyUHXKZRCAHUXKRU-AWEZNQCLSA-N
XLogP1.85
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate 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

methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55422821
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55610908
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
(2R)-2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-N-ethylpropanamide
CID 9470539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 9470585) is methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is CCNC(=O)[C@H](C)NC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1.
What is the InChIKey of methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is UHXKZRCAHUXKRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-6-22-20(27)14(3)23-21(28)16-7-9-17(10-8-16)25-15(4)18(13(2)24-25)11-12-19(26)29-5/h7-10,14H,6,11-12H2,1-5H3,(H,22,27)(H,23,28)/t14-/m0/s1.
What are the key properties of methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 400.48 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 9470585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).