4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide

C21H20BrN5O3 — CID 1273738

IUPAC4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C21H20BrN5O3/c1-14(2)17-7-3-15(4-8-17)11-23-24-21(28)20-19(22)13-26(25-20)12-16-5-9-18(10-6-16)27(29)30/h3-11,13-14H,12H2,1-2H3,(H,24,28)
InChIKeyGTSBYMLVDNHXTA-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.49
Rot. Bonds7

About 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1273738) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1273738
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C21H20BrN5O3/c1-14(2)17-7-3-15(4-8-17)11-23-24-21(28)20-19(22)13-26(25-20)12-16-5-9-18(10-6-16)27(29)30/h3-11,13-14H,12H2,1-2H3,(H,24,28)
InChIKeyGTSBYMLVDNHXTA-UHFFFAOYSA-N
XLogP4.49
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-N-[(4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275370
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3897048
4-bromo-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 135788525
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3950946
4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5397821
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1273738) is 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide is CC(C)c1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1.
What is the InChIKey of 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is GTSBYMLVDNHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-14(2)17-7-3-15(4-8-17)11-23-24-21(28)20-19(22)13-26(25-20)12-16-5-9-18(10-6-16)27(29)30/h3-11,13-14H,12H2,1-2H3,(H,24,28).
What are the key properties of 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 470.33 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).