N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide

C21H21N3O2 — CID 54769654

IUPACN-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2ccc(C=O)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-24-20(21(26)22-13-16-7-5-4-6-8-16)19(15(2)23-24)18-11-9-17(14-25)10-12-18/h4-12,14H,3,13H2,1-2H3,(H,22,26)
InChIKeyCBEFDYGSBNURSK-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.62
Rot. Bonds6

About N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide

N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide (PubChem CID 54769654) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide
PubChem CID54769654
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2ccc(C=O)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-24-20(21(26)22-13-16-7-5-4-6-8-16)19(15(2)23-24)18-11-9-17(14-25)10-12-18/h4-12,14H,3,13H2,1-2H3,(H,22,26)
InChIKeyCBEFDYGSBNURSK-UHFFFAOYSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide 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

1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
CID 89326072
benzaldehyde;N-benzylethanamine
CID 22227487
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
CID 46334888
1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide
CID 170354562
N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
benzylcarbamic acid;N,N-dimethylformamide
CID 175901151
N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide
CID 54769208
4-amino-N-benzyl-1-ethylpyrazole-3-carboxamide
CID 19620451
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
N-benzyl-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 130158705

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide?
The IUPAC name of N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide (CID 54769654) is N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide is CCn1nc(C)c(-c2ccc(C=O)cc2)c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide?
The InChIKey is CBEFDYGSBNURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-24-20(21(26)22-13-16-7-5-4-6-8-16)19(15(2)23-24)18-11-9-17(14-25)10-12-18/h4-12,14H,3,13H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide?
N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 54769654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).