1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

C20H18BrN5O5 — CID 1272041

IUPAC1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18BrN5O5/c1-30-17-8-5-14(9-18(17)31-2)10-22-23-20(27)19-16(26(28)29)12-25(24-19)11-13-3-6-15(21)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyRMMVEZQFGSDLTQ-UHFFFAOYSA-N
MW488.30 g/mol
LogP3.38
Rot. Bonds8

About 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 1272041) has the molecular formula C20H18BrN5O5 and a molecular weight of 488.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
PubChem CID1272041
Molecular FormulaC20H18BrN5O5
Molecular Weight488.30 g/mol
Exact Mass487.05
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18BrN5O5/c1-30-17-8-5-14(9-18(17)31-2)10-22-23-20(27)19-16(26(28)29)12-25(24-19)11-13-3-6-15(21)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,27)
InChIKeyRMMVEZQFGSDLTQ-UHFFFAOYSA-N
XLogP3.38
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499935
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688853
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
1-[(3-bromophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688800
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 136668313
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126266681

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 1272041) is 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is COc1ccc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The InChIKey is RMMVEZQFGSDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O5/c1-30-17-8-5-14(9-18(17)31-2)10-22-23-20(27)19-16(26(28)29)12-25(24-19)11-13-3-6-15(21)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide has a molecular weight of 488.30 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 1272041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).