ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate

C15H17N3O3 — CID 82362992

IUPACethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1C=O
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)14-11(10-19)9-18(16-14)13-7-5-12(6-8-13)17(2)3/h5-10H,4H2,1-3H3
InChIKeyARPHQMLXXFLSBC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.93
Rot. Bonds5

About ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate

ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate (PubChem CID 82362992) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate
PubChem CID82362992
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1C=O
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)14-11(10-19)9-18(16-14)13-7-5-12(6-8-13)17(2)3/h5-10H,4H2,1-3H3
InChIKeyARPHQMLXXFLSBC-UHFFFAOYSA-N
XLogP1.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 28811405
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 28811169
ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
CID 58386067
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
ethyl 1-(4-aminophenyl)-4-phenylpyrazole-3-carboxylate
CID 89330372
ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 55884369
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate (CID 82362992) is ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1C=O.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate?
The InChIKey is ARPHQMLXXFLSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-21-15(20)14-11(10-19)9-18(16-14)13-7-5-12(6-8-13)17(2)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate is sourced from PubChem (CID 82362992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).