3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C19H17BrN4O3 — CID 1184999

IUPAC3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1O
InChIInChI=1S/C19H17BrN4O3/c1-2-27-18-9-12(3-8-17(18)25)11-21-24-19(26)16-10-15(22-23-16)13-4-6-14(20)7-5-13/h3-11,25H,2H2,1H3,(H,22,23)(H,24,26)
InChIKeyRDAHPVRSYJSRPP-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.71
Rot. Bonds6

About 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1184999) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1184999
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1O
InChIInChI=1S/C19H17BrN4O3/c1-2-27-18-9-12(3-8-17(18)25)11-21-24-19(26)16-10-15(22-23-16)13-4-6-14(20)7-5-13/h3-11,25H,2H2,1H3,(H,22,23)(H,24,26)
InChIKeyRDAHPVRSYJSRPP-UHFFFAOYSA-N
XLogP3.71
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 135667003
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135581297
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 136905992
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
3-(4-bromophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135648502
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136918229
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 1184999) is 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1cc(C=NNC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1O.
What is the InChIKey of 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RDAHPVRSYJSRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-2-27-18-9-12(3-8-17(18)25)11-21-24-19(26)16-10-15(22-23-16)13-4-6-14(20)7-5-13/h3-11,25H,2H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 429.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1184999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).