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

C17H15BrN4O3S — CID 1128622

IUPAC5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1O
InChIInChI=1S/C17H15BrN4O3S/c1-2-25-13-5-3-4-10(16(13)23)9-19-22-17(24)12-8-11(20-21-12)14-6-7-15(18)26-14/h3-9,23H,2H2,1H3,(H,20,21)(H,22,24)
InChIKeyKKNCQDZWNSYFOM-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.77
Rot. Bonds6

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

5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 1128622) has the molecular formula C17H15BrN4O3S and a molecular weight of 435.30 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID1128622
Molecular FormulaC17H15BrN4O3S
Molecular Weight435.30 g/mol
Exact Mass434.00
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1O
InChIInChI=1S/C17H15BrN4O3S/c1-2-25-13-5-3-4-10(16(13)23)9-19-22-17(24)12-8-11(20-21-12)14-6-7-15(18)26-14/h3-9,23H,2H2,1H3,(H,20,21)(H,22,24)
InChIKeyKKNCQDZWNSYFOM-UHFFFAOYSA-N
XLogP3.77
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136700629
5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185528
3-(4-bromophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135648502
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128626
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754
3-(2-chlorophenyl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136791878
5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128671
N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 1128578
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 136791795
5-(5-bromothiophen-2-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 6309070
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
4-ethoxy-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135702023

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 1128622) is 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1cccc(C=NNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c1O.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is KKNCQDZWNSYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3S/c1-2-25-13-5-3-4-10(16(13)23)9-19-22-17(24)12-8-11(20-21-12)14-6-7-15(18)26-14/h3-9,23H,2H2,1H3,(H,20,21)(H,22,24).
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1128622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).