N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

C20H19BrN4O3 — CID 131991744

IUPACN-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(Br)ccc1O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H19BrN4O3/c21-14-7-8-18(26)15(11-14)19(27)22-9-4-10-23-20(28)17-12-16(24-25-17)13-5-2-1-3-6-13/h1-3,5-8,11-12,26H,4,9-10H2,(H,22,27)(H,23,28)(H,24,25)
InChIKeyOCIRSAQLZZMFNZ-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.09
Rot. Bonds7

About N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 131991744) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID131991744
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC NameN-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(Br)ccc1O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H19BrN4O3/c21-14-7-8-18(26)15(11-14)19(27)22-9-4-10-23-20(28)17-12-16(24-25-17)13-5-2-1-3-6-13/h1-3,5-8,11-12,26H,4,9-10H2,(H,22,27)(H,23,28)(H,24,25)
InChIKeyOCIRSAQLZZMFNZ-UHFFFAOYSA-N
XLogP3.09
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 131991744) is N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(NCCCNC(=O)c1cc(Br)ccc1O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is OCIRSAQLZZMFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c21-14-7-8-18(26)15(11-14)19(27)22-9-4-10-23-20(28)17-12-16(24-25-17)13-5-2-1-3-6-13/h1-3,5-8,11-12,26H,4,9-10H2,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 443.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131991744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).