dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate

C19H22N4O5 — CID 168568329

IUPACdimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1)C(=O)OC
InChIInChI=1S/C19H22N4O5/c1-12(2)20-18(25)15-9-10-23(22-15)14-7-5-13(6-8-14)21-16(19(26)28-4)11-17(24)27-3/h5-12,21H,1-4H3,(H,20,25)/b16-11+
InChIKeyCHGLYNXJHNEJMY-LFIBNONCSA-N
MW386.41 g/mol
LogP1.65
Rot. Bonds7

About dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate (PubChem CID 168568329) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate
PubChem CID168568329
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Namedimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1)C(=O)OC
InChIInChI=1S/C19H22N4O5/c1-12(2)20-18(25)15-9-10-23(22-15)14-7-5-13(6-8-14)21-16(19(26)28-4)11-17(24)27-3/h5-12,21H,1-4H3,(H,20,25)/b16-11+
InChIKeyCHGLYNXJHNEJMY-LFIBNONCSA-N
XLogP1.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
CID 168566804
1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 168544078
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
methyl (2S)-2-[(1-phenylpyrazole-3-carbonyl)amino]propanoate
CID 87040358
1-(3-aminophenyl)-N-propan-2-ylpyrazole-3-carboxamide
CID 43475412
1-phenyl-N-[4-(1-phenylethylamino)phenyl]pyrazole-3-carboxamide
CID 60563144
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361697
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
CID 16648127
2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119223991
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate (CID 168568329) is dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate?
The InChIKey is CHGLYNXJHNEJMY-LFIBNONCSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12(2)20-18(25)15-9-10-23(22-15)14-7-5-13(6-8-14)21-16(19(26)28-4)11-17(24)27-3/h5-12,21H,1-4H3,(H,20,25)/b16-11+.
What are the key properties of dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate has a molecular weight of 386.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate is sourced from PubChem (CID 168568329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).