N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide

C24H29BrN6O3 — CID 142965398

IUPACN-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide
SMILESC=C(NCC)c1[nH]nc(NC(=O)c2ccccc2O)c1Br.CN(C)c1ccccc1N(C)C=O
InChIInChI=1S/C14H15BrN4O2.C10H14N2O/c1-3-16-8(2)12-11(15)13(19-18-12)17-14(21)9-6-4-5-7-10(9)20;1-11(2)9-6-4-5-7-10(9)12(3)8-13/h4-7,16,20H,2-3H2,1H3,(H2,17,18,19,21);4-8H,1-3H3
InChIKeySMYHWPRELDVLSZ-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.06
Rot. Bonds8

About N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide

N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide (PubChem CID 142965398) has the molecular formula C24H29BrN6O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide
PubChem CID142965398
Molecular FormulaC24H29BrN6O3
Molecular Weight529.44 g/mol
Exact Mass528.15
IUPAC NameN-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide
SMILESC=C(NCC)c1[nH]nc(NC(=O)c2ccccc2O)c1Br.CN(C)c1ccccc1N(C)C=O
InChIInChI=1S/C14H15BrN4O2.C10H14N2O/c1-3-16-8(2)12-11(15)13(19-18-12)17-14(21)9-6-4-5-7-10(9)20;1-11(2)9-6-4-5-7-10(9)12(3)8-13/h4-7,16,20H,2-3H2,1H3,(H2,17,18,19,21);4-8H,1-3H3
InChIKeySMYHWPRELDVLSZ-UHFFFAOYSA-N
XLogP4.06
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-methylbenzamide;2-(2-cyclopropylethyl)-N,N-dimethylaniline
CID 142965444
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773485
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
CID 11259614
4-bromo-3-[1-(2-ethylphenyl)ethenylamino]-1H-pyrazole-5-carbaldehyde
CID 142965388
N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965400
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 142965620
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493
4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
CID 11328902
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide
CID 59773436

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide?
The IUPAC name of N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide (CID 142965398) is N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide?
The canonical SMILES for N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide is C=C(NCC)c1[nH]nc(NC(=O)c2ccccc2O)c1Br.CN(C)c1ccccc1N(C)C=O.
What is the InChIKey of N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide?
The InChIKey is SMYHWPRELDVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2.C10H14N2O/c1-3-16-8(2)12-11(15)13(19-18-12)17-14(21)9-6-4-5-7-10(9)20;1-11(2)9-6-4-5-7-10(9)12(3)8-13/h4-7,16,20H,2-3H2,1H3,(H2,17,18,19,21);4-8H,1-3H3.
What are the key properties of N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide?
N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide has a molecular weight of 529.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide is sourced from PubChem (CID 142965398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).