methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate

C28H25N5O4 — CID 55962769

IUPACmethyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H25N5O4/c1-37-26(35)17-30-28(36)21-9-5-11-24(15-21)31-25(34)13-12-23-19-33(18-20-7-3-2-4-8-20)32-27(23)22-10-6-14-29-16-22/h2-16,19H,17-18H2,1H3,(H,30,36)(H,31,34)
InChIKeyXQORPCBUDVVNBU-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.55
Rot. Bonds9

About methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate

methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate (PubChem CID 55962769) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
PubChem CID55962769
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H25N5O4/c1-37-26(35)17-30-28(36)21-9-5-11-24(15-21)31-25(34)13-12-23-19-33(18-20-7-3-2-4-8-20)32-27(23)22-10-6-14-29-16-22/h2-16,19H,17-18H2,1H3,(H,30,36)(H,31,34)
InChIKeyXQORPCBUDVVNBU-UHFFFAOYSA-N
XLogP3.55
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate with MolForge

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
CID 55785908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727327
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate (CID 55962769) is methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1.
What is the InChIKey of methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate?
The InChIKey is XQORPCBUDVVNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-37-26(35)17-30-28(36)21-9-5-11-24(15-21)31-25(34)13-12-23-19-33(18-20-7-3-2-4-8-20)32-27(23)22-10-6-14-29-16-22/h2-16,19H,17-18H2,1H3,(H,30,36)(H,31,34).
What are the key properties of methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate?
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate has a molecular weight of 495.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 55962769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).