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

C23H26N4O4 — CID 162643594

IUPACethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H26N4O4/c1-5-31-22(28)20-19(15-24-23(2,3)4)21(16-11-13-18(14-12-16)27(29)30)26(25-20)17-9-7-6-8-10-17/h6-14,24H,5,15H2,1-4H3
InChIKeyHIWRFRYGCCLXTO-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.51
Rot. Bonds7

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

ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 162643594) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID162643594
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H26N4O4/c1-5-31-22(28)20-19(15-24-23(2,3)4)21(16-11-13-18(14-12-16)27(29)30)26(25-20)17-9-7-6-8-10-17/h6-14,24H,5,15H2,1-4H3
InChIKeyHIWRFRYGCCLXTO-UHFFFAOYSA-N
XLogP4.51
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate (CID 162643594) is ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is HIWRFRYGCCLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-31-22(28)20-19(15-24-23(2,3)4)21(16-11-13-18(14-12-16)27(29)30)26(25-20)17-9-7-6-8-10-17/h6-14,24H,5,15H2,1-4H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 4.51, 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]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 162643594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).