N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide

C23H27N5O2 — CID 78806761

IUPACN-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(2)20-12-10-18(11-13-20)17-28-21(14-16-25-28)26-22(29)9-6-15-24-23(30)19-7-4-3-5-8-19/h3-5,7-8,10-14,16H,6,9,15,17H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyVJASCUXYYRIAII-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.15
Rot. Bonds9

About N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide

N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide (PubChem CID 78806761) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
PubChem CID78806761
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(2)20-12-10-18(11-13-20)17-28-21(14-16-25-28)26-22(29)9-6-15-24-23(30)19-7-4-3-5-8-19/h3-5,7-8,10-14,16H,6,9,15,17H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyVJASCUXYYRIAII-UHFFFAOYSA-N
XLogP3.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 51233551
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 86883844
4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
CID 78806576
N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide
CID 30183656
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
2-ethoxy-N-[4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 34430651
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
N-[2-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 86883842
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide (CID 78806761) is N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide is CN(C)c1ccc(Cn2nccc2NC(=O)CCCNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The InChIKey is VJASCUXYYRIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27(2)20-12-10-18(11-13-20)17-28-21(14-16-25-28)26-22(29)9-6-15-24-23(30)19-7-4-3-5-8-19/h3-5,7-8,10-14,16H,6,9,15,17H2,1-2H3,(H,24,30)(H,26,29).
What are the key properties of N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide?
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 78806761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).