N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide

C18H14Br2N4O2 — CID 1268417

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H14Br2N4O2/c19-15-8-14(17(25)16(20)9-15)10-21-23-18(26)13-4-1-3-12(7-13)11-24-6-2-5-22-24/h1-10,25H,11H2,(H,23,26)
InChIKeyJZRKDCSZVDCQSY-UHFFFAOYSA-N
MW478.14 g/mol
LogP3.93
Rot. Bonds5

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 1268417) has the molecular formula C18H14Br2N4O2 and a molecular weight of 478.14 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID1268417
Molecular FormulaC18H14Br2N4O2
Molecular Weight478.14 g/mol
Exact Mass475.95
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H14Br2N4O2/c19-15-8-14(17(25)16(20)9-15)10-21-23-18(26)13-4-1-3-12(7-13)11-24-6-2-5-22-24/h1-10,25H,11H2,(H,23,26)
InChIKeyJZRKDCSZVDCQSY-UHFFFAOYSA-N
XLogP3.93
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.14
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

CID 155513461
CID 155513461
CID 170513368
CID 170513368
CID 170513370
CID 170513370
CID 4042473
CID 4042473
CID 135614944
CID 135614944
CID 136663477
CID 136663477
CID 138044540
CID 138044540
CID 135688732
CID 135688732
CID 141322559
CID 141322559
CID 724857
CID 724857
CID 724894
CID 724894
CID 724970
CID 724970

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide (CID 1268417) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)c1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is JZRKDCSZVDCQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O2/c19-15-8-14(17(25)16(20)9-15)10-21-23-18(26)13-4-1-3-12(7-13)11-24-6-2-5-22-24/h1-10,25H,11H2,(H,23,26).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 478.14 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 1268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).