(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H26N4O3 — CID 25309152

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N
InChIInChI=1S/C25H26N4O3/c1-17(2)24(27-23(30)14-19-10-6-4-7-11-19)25(31)32-16-22-21(15-26)18(3)28-29(22)20-12-8-5-9-13-20/h4-13,17,24H,14,16H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyFRLFYXNOLIKWIV-DEOSSOPVSA-N
MW430.51 g/mol
LogP3.48
Rot. Bonds8

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 25309152) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID25309152
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N
InChIInChI=1S/C25H26N4O3/c1-17(2)24(27-23(30)14-19-10-6-4-7-11-19)25(31)32-16-22-21(15-26)18(3)28-29(22)20-12-8-5-9-13-20/h4-13,17,24H,14,16H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyFRLFYXNOLIKWIV-DEOSSOPVSA-N
XLogP3.48
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
CID 42490131
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55399950
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908293
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 18204631
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
CID 175068465

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 25309152) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is FRLFYXNOLIKWIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17(2)24(27-23(30)14-19-10-6-4-7-11-19)25(31)32-16-22-21(15-26)18(3)28-29(22)20-12-8-5-9-13-20/h4-13,17,24H,14,16H2,1-3H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 430.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 25309152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).