ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate

C23H25ClN4O4 — CID 162645172

IUPACethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H25ClN4O4/c1-5-32-22(29)20-19(14-25-23(2,3)4)21(15-6-10-18(11-7-15)28(30)31)27(26-20)17-12-8-16(24)9-13-17/h6-13,25H,5,14H2,1-4H3
InChIKeyBRDGHANWFQZBJW-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.17
Rot. Bonds7

About ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 162645172) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID162645172
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H25ClN4O4/c1-5-32-22(29)20-19(14-25-23(2,3)4)21(15-6-10-18(11-7-15)28(30)31)27(26-20)17-12-8-16(24)9-13-17/h6-13,25H,5,14H2,1-4H3
InChIKeyBRDGHANWFQZBJW-UHFFFAOYSA-N
XLogP5.17
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 162647607
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162669202
ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate
CID 141479376
ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
CID 141479385
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 2753876
ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11711790
ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 45115346

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate (CID 162645172) is ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is BRDGHANWFQZBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-5-32-22(29)20-19(14-25-23(2,3)4)21(15-6-10-18(11-7-15)28(30)31)27(26-20)17-12-8-16(24)9-13-17/h6-13,25H,5,14H2,1-4H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162645172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).