ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate

C25H23N5O4 — CID 42555134

IUPACethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C25H23N5O4/c1-4-34-23(32)20(15-26)25(17(3)28-30(24(25)33)19-13-9-6-10-14-19)21-16(2)27-29(22(21)31)18-11-7-5-8-12-18/h5-14,20,27H,4H2,1-3H3/t20-,25+/m0/s1
InChIKeyUYBAFTTZCAOBJK-NBGIEHNGSA-N
MW457.49 g/mol
LogP2.84
Rot. Bonds6

About ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate

ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate (PubChem CID 42555134) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
PubChem CID42555134
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Nameethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C25H23N5O4/c1-4-34-23(32)20(15-26)25(17(3)28-30(24(25)33)19-13-9-6-10-14-19)21-16(2)27-29(22(21)31)18-11-7-5-8-12-18/h5-14,20,27H,4H2,1-3H3/t20-,25+/m0/s1
InChIKeyUYBAFTTZCAOBJK-NBGIEHNGSA-N
XLogP2.84
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 70677471
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate
CID 71507753
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
CID 27276503
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 72947436
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 7291518
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
CID 58626985
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate
CID 177499690

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate (CID 42555134) is ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate is CCOC(=O)[C@H](C#N)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate?
The InChIKey is UYBAFTTZCAOBJK-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-4-34-23(32)20(15-26)25(17(3)28-30(24(25)33)19-13-9-6-10-14-19)21-16(2)27-29(22(21)31)18-11-7-5-8-12-18/h5-14,20,27H,4H2,1-3H3/t20-,25+/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate?
ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate has a molecular weight of 457.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 42555134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).