N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide

C21H15BrN4O2 — CID 135437789

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C21H15BrN4O2/c22-15-8-9-20(27)14(10-15)12-23-26-21(28)19-11-18(24-25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12,27H,(H,24,25)(H,26,28)/b23-12+
InChIKeyWOKURXSFTBKWDZ-FSJBWODESA-N
MW435.28 g/mol
LogP4.46
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide (PubChem CID 135437789) has the molecular formula C21H15BrN4O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
PubChem CID135437789
Molecular FormulaC21H15BrN4O2
Molecular Weight435.28 g/mol
Exact Mass434.04
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C21H15BrN4O2/c22-15-8-9-20(27)14(10-15)12-23-26-21(28)19-11-18(24-25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12,27H,(H,24,25)(H,26,28)/b23-12+
InChIKeyWOKURXSFTBKWDZ-FSJBWODESA-N
XLogP4.46
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-naphthalen-1-yl-N-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1357967
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135685456
N-[(4-fluorophenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 1390076
methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
CID 6872304
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869873
N-(4-bromo-2-methylphenyl)-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 51046417
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 4213506
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide (CID 135437789) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc3ccccc23)n[nH]1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The InChIKey is WOKURXSFTBKWDZ-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN4O2/c22-15-8-9-20(27)14(10-15)12-23-26-21(28)19-11-18(24-25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12,27H,(H,24,25)(H,26,28)/b23-12+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135437789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).