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

C17H15BrN4O2S — CID 1185528

IUPAC5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-2-24-12-5-3-11(4-6-12)10-19-22-17(23)14-9-13(20-21-14)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyONVUXJMWOJWYBF-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.06
Rot. Bonds6

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

5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 1185528) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID1185528
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-2-24-12-5-3-11(4-6-12)10-19-22-17(23)14-9-13(20-21-14)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyONVUXJMWOJWYBF-UHFFFAOYSA-N
XLogP4.06
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 1128578
5-(5-bromothiophen-2-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 6309070
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128622
5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6862711
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128626
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-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 686589
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128671
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5445597

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 1185528) is 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is ONVUXJMWOJWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-2-24-12-5-3-11(4-6-12)10-19-22-17(23)14-9-13(20-21-14)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 419.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1185528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).