4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

C20H18BrN5O4 — CID 1275383

IUPAC4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C20H18BrN5O4/c1-13(15-5-9-17(30-2)10-6-15)22-23-20(27)19-18(21)12-25(24-19)11-14-3-7-16(8-4-14)26(28)29/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyXVMJYONUNXKWTI-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.76
Rot. Bonds7

About 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 1275383) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID1275383
Molecular FormulaC20H18BrN5O4
Molecular Weight472.30 g/mol
Exact Mass471.05
IUPAC Name4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C20H18BrN5O4/c1-13(15-5-9-17(30-2)10-6-15)22-23-20(27)19-18(21)12-25(24-19)11-14-3-7-16(8-4-14)26(28)29/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyXVMJYONUNXKWTI-UHFFFAOYSA-N
XLogP3.76
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 1275383) is 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is COc1ccc(C(C)=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is XVMJYONUNXKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c1-13(15-5-9-17(30-2)10-6-15)22-23-20(27)19-18(21)12-25(24-19)11-14-3-7-16(8-4-14)26(28)29/h3-10,12H,11H2,1-2H3,(H,23,27).
What are the key properties of 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 472.30 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methoxyphenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1275383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).