[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate

C20H19N3O3 — CID 7796860

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C20H19N3O3/c1-13-7-6-8-15(11-13)18-17(20(25)26-14(2)19(21)24)12-23(22-18)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H2,21,24)/t14-/m0/s1
InChIKeyCVRWDWONYXQYGK-AWEZNQCLSA-N
MW349.39 g/mol
LogP2.88
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7796860) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7796860
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C20H19N3O3/c1-13-7-6-8-15(11-13)18-17(20(25)26-14(2)19(21)24)12-23(22-18)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H2,21,24)/t14-/m0/s1
InChIKeyCVRWDWONYXQYGK-AWEZNQCLSA-N
XLogP2.88
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
[2-(cyclopropylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796885
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
[(2R)-1-oxo-1-phenylpropan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2440747
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796813
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 5021411
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 35834289
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
CID 7800945
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate (CID 7796860) is [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C)C(N)=O)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is CVRWDWONYXQYGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-7-6-8-15(11-13)18-17(20(25)26-14(2)19(21)24)12-23(22-18)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H2,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7796860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).