ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate

C16H17N3O3 — CID 70677471

IUPACethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
SMILESCCOC(=O)CC1(CC#N)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C16H17N3O3/c1-3-22-14(20)11-16(9-10-17)12(2)18-19(15(16)21)13-7-5-4-6-8-13/h4-8H,3,9,11H2,1-2H3
InChIKeyBSHAVIVBCIUSLX-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate

ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate (PubChem CID 70677471) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
PubChem CID70677471
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
SMILESCCOC(=O)CC1(CC#N)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C16H17N3O3/c1-3-22-14(20)11-16(9-10-17)12(2)18-19(15(16)21)13-7-5-4-6-8-13/h4-8H,3,9,11H2,1-2H3
InChIKeyBSHAVIVBCIUSLX-UHFFFAOYSA-N
XLogP2.26
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate 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

4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
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
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
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
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
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
CID 790489
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
CID 102109455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate (CID 70677471) is ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate is CCOC(=O)CC1(CC#N)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate?
The InChIKey is BSHAVIVBCIUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-22-14(20)11-16(9-10-17)12(2)18-19(15(16)21)13-7-5-4-6-8-13/h4-8H,3,9,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate?
ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate has a molecular weight of 299.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 70677471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).