N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide

C27H29N3O2 — CID 164625573

IUPACN-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
SMILESCCCCNC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-4-18-28-27(31)22-10-14-23(15-11-22)30-26(21-12-16-24(32-2)17-13-21)19-25(29-30)20-8-6-5-7-9-20/h5-17,26H,3-4,18-19H2,1-2H3,(H,28,31)
InChIKeyPXTYAFIKJCIHIX-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.58
Rot. Bonds8

About N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide

N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide (PubChem CID 164625573) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
PubChem CID164625573
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
SMILESCCCCNC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-4-18-28-27(31)22-10-14-23(15-11-22)30-26(21-12-16-24(32-2)17-13-21)19-25(29-30)20-8-6-5-7-9-20/h5-17,26H,3-4,18-19H2,1-2H3,(H,28,31)
InChIKeyPXTYAFIKJCIHIX-UHFFFAOYSA-N
XLogP5.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
(5R)-6-[4-({2-[(4-methoxyphenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647040
[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 6737699
3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 44352035
[4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164622052
4-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 4609705
N-(4-methoxyphenyl)-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 1087197
N-{4-[1-benzoyl-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 5156992
4-(4-methoxybenzylamino)-N-(2-aminophenyl)benzamide
CID 22478630
N-[3-(4-Dimethylaminomethyl-phenylcarbamoyl)-benzyl]-4-methoxy-3-methyl-benzamide
CID 25054568
N1-(4-(4-methoxybenzoyl)phenyl)-N2-(4-methoxyphenethyl)oxalamide
CID 110876908

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide?
The IUPAC name of N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide (CID 164625573) is N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide?
The canonical SMILES for N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide is CCCCNC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide?
The InChIKey is PXTYAFIKJCIHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-4-18-28-27(31)22-10-14-23(15-11-22)30-26(21-12-16-24(32-2)17-13-21)19-25(29-30)20-8-6-5-7-9-20/h5-17,26H,3-4,18-19H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide?
N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide is sourced from PubChem (CID 164625573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).