3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid

C21H23N3O4 — CID 166155514

IUPAC3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid
SMILESCCOc1cccc(C(=O)NCc2ccc(-c3cnn(C)c3)cc2)c1.O=CO
InChIInChI=1S/C20H21N3O2.CH2O2/c1-3-25-19-6-4-5-17(11-19)20(24)21-12-15-7-9-16(10-8-15)18-13-22-23(2)14-18;2-1-3/h4-11,13-14H,3,12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyHOXOEMJRFVBXJE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.12
Rot. Bonds6

About 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid

3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid (PubChem CID 166155514) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid
PubChem CID166155514
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid
SMILESCCOc1cccc(C(=O)NCc2ccc(-c3cnn(C)c3)cc2)c1.O=CO
InChIInChI=1S/C20H21N3O2.CH2O2/c1-3-25-19-6-4-5-17(11-19)20(24)21-12-15-7-9-16(10-8-15)18-13-22-23(2)14-18;2-1-3/h4-11,13-14H,3,12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyHOXOEMJRFVBXJE-UHFFFAOYSA-N
XLogP3.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-ethoxybenzamide
CID 87025092
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339
3-cyano-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 119105290
4-[(3-chlorophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292411
N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethoxy)benzamide
CID 122275401
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-methylsulfanylbenzamide
CID 121022535
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
4-(2,5-dioxopyrrolidin-1-yl)-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
CID 167770744
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
3-fluoro-N-[[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]methyl]benzamide
CID 66995319

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid?
The IUPAC name of 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid (CID 166155514) is 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid.
What is the SMILES notation for 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid?
The canonical SMILES for 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid is CCOc1cccc(C(=O)NCc2ccc(-c3cnn(C)c3)cc2)c1.O=CO.
What is the InChIKey of 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid?
The InChIKey is HOXOEMJRFVBXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.CH2O2/c1-3-25-19-6-4-5-17(11-19)20(24)21-12-15-7-9-16(10-8-15)18-13-22-23(2)14-18;2-1-3/h4-11,13-14H,3,12H2,1-2H3,(H,21,24);1H,(H,2,3).
What are the key properties of 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid?
3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid has a molecular weight of 381.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid is sourced from PubChem (CID 166155514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).