N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C17H11Br2FN4O2 — CID 2047599

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H11Br2FN4O2/c18-11-5-10(16(25)13(19)6-11)8-21-24-17(26)15-7-14(22-23-15)9-1-3-12(20)4-2-9/h1-8,25H,(H,22,23)(H,24,26)
InChIKeyJQEUVXSRHXKXTR-UHFFFAOYSA-N
MW482.11 g/mol
LogP4.21
Rot. Bonds4

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2047599) has the molecular formula C17H11Br2FN4O2 and a molecular weight of 482.11 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID2047599
Molecular FormulaC17H11Br2FN4O2
Molecular Weight482.11 g/mol
Exact Mass479.92
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H11Br2FN4O2/c18-11-5-10(16(25)13(19)6-11)8-21-24-17(26)15-7-14(22-23-15)9-1-3-12(20)4-2-9/h1-8,25H,(H,22,23)(H,24,26)
InChIKeyJQEUVXSRHXKXTR-UHFFFAOYSA-N
XLogP4.21
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.11
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 2047599) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JQEUVXSRHXKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2FN4O2/c18-11-5-10(16(25)13(19)6-11)8-21-24-17(26)15-7-14(22-23-15)9-1-3-12(20)4-2-9/h1-8,25H,(H,22,23)(H,24,26).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 482.11 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2047599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).