N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

C19H16BrFN4O3 — CID 6891383

IUPACN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3F)[nH]n2)cc1OC
InChIInChI=1S/C19H16BrFN4O3/c1-27-17-6-3-11(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-12-7-13(20)4-5-14(12)21/h3-10H,1-2H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyQIUPXHQRAZYNIC-LSHDLFTRSA-N
MW447.26 g/mol
LogP3.76
Rot. Bonds6

About N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6891383) has the molecular formula C19H16BrFN4O3 and a molecular weight of 447.26 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6891383
Molecular FormulaC19H16BrFN4O3
Molecular Weight447.26 g/mol
Exact Mass446.04
IUPAC NameN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3F)[nH]n2)cc1OC
InChIInChI=1S/C19H16BrFN4O3/c1-27-17-6-3-11(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-12-7-13(20)4-5-14(12)21/h3-10H,1-2H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyQIUPXHQRAZYNIC-LSHDLFTRSA-N
XLogP3.76
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6891383) is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3F)[nH]n2)cc1OC.
What is the InChIKey of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QIUPXHQRAZYNIC-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16BrFN4O3/c1-27-17-6-3-11(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-12-7-13(20)4-5-14(12)21/h3-10H,1-2H3,(H,23,24)(H,25,26)/b22-10+.
What are the key properties of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 447.26 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6891383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).