5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H10BrN5O3S — CID 6862711

IUPAC5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C15H10BrN5O3S/c16-14-6-5-13(25-14)11-7-12(19-18-11)15(22)20-17-8-9-1-3-10(4-2-9)21(23)24/h1-8H,(H,18,19)(H,20,22)/b17-8+
InChIKeyJZUFGPVRTSTOLE-CAOOACKPSA-N
MW420.25 g/mol
LogP3.57
Rot. Bonds5

About 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6862711) has the molecular formula C15H10BrN5O3S and a molecular weight of 420.25 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6862711
Molecular FormulaC15H10BrN5O3S
Molecular Weight420.25 g/mol
Exact Mass418.97
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C15H10BrN5O3S/c16-14-6-5-13(25-14)11-7-12(19-18-11)15(22)20-17-8-9-1-3-10(4-2-9)21(23)24/h1-8H,(H,18,19)(H,20,22)/b17-8+
InChIKeyJZUFGPVRTSTOLE-CAOOACKPSA-N
XLogP3.57
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

5-(5-chlorothiophen-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445635
5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185528
5-(5-bromothiophen-2-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 6309070
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
N-[(E)-(4-methylphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 6057925
N-[(4-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 687758
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5445597
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128671
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128626
N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 1128578
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6862711) is 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Br)s2)[nH]n1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is JZUFGPVRTSTOLE-CAOOACKPSA-N. The full InChI is InChI=1S/C15H10BrN5O3S/c16-14-6-5-13(25-14)11-7-12(19-18-11)15(22)20-17-8-9-1-3-10(4-2-9)21(23)24/h1-8H,(H,18,19)(H,20,22)/b17-8+.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 420.25 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6862711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).