ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde

C36H32N4O5 — CID 158823394

IUPACethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1.O=Cc1cn(-c2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C19H18N2O3.C17H14N2O2/c1-2-23-19(22)17-13-21(16-11-7-4-8-12-16)20-18(17)24-14-15-9-5-3-6-10-15;20-12-15-11-19(16-9-5-2-6-10-16)18-17(15)21-13-14-7-3-1-4-8-14/h3-13H,2,14H2,1H3;1-12H,13H2
InChIKeyIWDPMFQZMOZSQB-UHFFFAOYSA-N
MW600.68 g/mol
LogP6.89
Rot. Bonds11

About ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde

ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde (PubChem CID 158823394) has the molecular formula C36H32N4O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde.

Molecular Properties

Compound Nameethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde
PubChem CID158823394
Molecular FormulaC36H32N4O5
Molecular Weight600.68 g/mol
Exact Mass600.24
IUPAC Nameethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1.O=Cc1cn(-c2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C19H18N2O3.C17H14N2O2/c1-2-23-19(22)17-13-21(16-11-7-4-8-12-16)20-18(17)24-14-15-9-5-3-6-10-15;20-12-15-11-19(16-9-5-2-6-10-16)18-17(15)21-13-14-7-3-1-4-8-14/h3-13H,2,14H2,1H3;1-12H,13H2
InChIKeyIWDPMFQZMOZSQB-UHFFFAOYSA-N
XLogP6.89
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde 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

Ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777147
Cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 162094436
Ethyl 5-[(3-fluorophenyl)methoxy]-1-phenylpyrazole-4-carboxylate
CID 25556954
3-Phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 153864730
4-benzoyl-1-phenyl-1H-pyrazol-3-yl benzoate
CID 1362789
1-benzyl-3-(benzyloxy)-N-phenyl-1H-pyrazole-4-carboxamide
CID 16925648
N-(3-acetamidophenyl)-1-benzyl-3-(benzyloxy)-1H-pyrazole-4-carboxamide
CID 16925717
Ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate
CID 18693278
Ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate
CID 18693308
3-benzyloxy-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 22930760
ethyl 1-benzyl-3-benzyloxy-1H-pyrazole-4-carboxylate
CID 22930773
ethyl 3-benzyloxy-1-phenyl-1H-pyrazole-4-carboxylate
CID 22930780

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde?
The IUPAC name of ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde (CID 158823394) is ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde.
What is the SMILES notation for ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde?
The canonical SMILES for ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde is CCOC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1.O=Cc1cn(-c2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde?
The InChIKey is IWDPMFQZMOZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C17H14N2O2/c1-2-23-19(22)17-13-21(16-11-7-4-8-12-16)20-18(17)24-14-15-9-5-3-6-10-15;20-12-15-11-19(16-9-5-2-6-10-16)18-17(15)21-13-14-7-3-1-4-8-14/h3-13H,2,14H2,1H3;1-12H,13H2.
What are the key properties of ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde?
ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde has a molecular weight of 600.68 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde is sourced from PubChem (CID 158823394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).