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

C28H31N3O2 — CID 164610273

IUPACN-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide
SMILESCCCCNC(=O)c1ccc(N2N=C(c3ccccc3C)CC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-4-5-18-29-28(32)22-10-14-23(15-11-22)31-27(21-12-16-24(33-3)17-13-21)19-26(30-31)25-9-7-6-8-20(25)2/h6-17,27H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyGOAYQAMTBWZGSC-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.89
Rot. Bonds8

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

N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide (PubChem CID 164610273) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide
PubChem CID164610273
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide
SMILESCCCCNC(=O)c1ccc(N2N=C(c3ccccc3C)CC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-4-5-18-29-28(32)22-10-14-23(15-11-22)31-27(21-12-16-24(33-3)17-13-21)19-26(30-31)25-9-7-6-8-20(25)2/h6-17,27H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyGOAYQAMTBWZGSC-UHFFFAOYSA-N
XLogP5.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide?
The IUPAC name of N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide (CID 164610273) is N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide?
The canonical SMILES for N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide is CCCCNC(=O)c1ccc(N2N=C(c3ccccc3C)CC2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide?
The InChIKey is GOAYQAMTBWZGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-5-18-29-28(32)22-10-14-23(15-11-22)31-27(21-12-16-24(33-3)17-13-21)19-26(30-31)25-9-7-6-8-20(25)2/h6-17,27H,4-5,18-19H2,1-3H3,(H,29,32).
What are the key properties of N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide?
N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 5.89, 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-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide is sourced from PubChem (CID 164610273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).