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

C17H21BrN4O3 — CID 56564965

IUPAC4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCCNC(=O)c2cccc(O)c2)c1Br
InChIInChI=1S/C17H21BrN4O3/c1-10(2)14-13(18)15(22-21-14)17(25)20-8-4-7-19-16(24)11-5-3-6-12(23)9-11/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)
InChIKeyPKJMULCKNUMMPT-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.55
Rot. Bonds7

About 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564965) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564965
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Name4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCCNC(=O)c2cccc(O)c2)c1Br
InChIInChI=1S/C17H21BrN4O3/c1-10(2)14-13(18)15(22-21-14)17(25)20-8-4-7-19-16(24)11-5-3-6-12(23)9-11/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)
InChIKeyPKJMULCKNUMMPT-UHFFFAOYSA-N
XLogP2.55
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.55
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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Related Compounds

N-[3-[(3-hydroxybenzoyl)amino]propyl]-1H-indazole-3-carboxamide
CID 51105768
4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567094
4-bromo-N-[3-(4-fluorophenoxy)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564910
4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563429
3-hydroxy-N-octylbenzamide
CID 115568584
N-(2-bromoethyl)-3-hydroxybenzamide
CID 114307478
2-hydroxy-N-[3-[(3-hydroxybenzoyl)amino]propyl]benzamide
CID 51105782
4-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564397
N-ethyl-3-hydroxybenzamide
CID 13175248
N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565943
3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide
CID 97231266
N-(3-aminobutyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119497916

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564965) is 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCCCNC(=O)c2cccc(O)c2)c1Br.
What is the InChIKey of 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is PKJMULCKNUMMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-10(2)14-13(18)15(22-21-14)17(25)20-8-4-7-19-16(24)11-5-3-6-12(23)9-11/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H,19,24)(H,20,25)(H,21,22).
What are the key properties of 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 409.28 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).