3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C25H23N5O — CID 118203200

IUPAC3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O/c1-19-5-7-20(8-6-19)9-10-22-16-23(11-12-24(22)30-15-3-14-29-30)25(31)26-13-2-4-21-17-27-28-18-21/h3,5-8,11-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeySVSNFLUYNZNJKL-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.67
Rot. Bonds6

About 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203200) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203200
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O/c1-19-5-7-20(8-6-19)9-10-22-16-23(11-12-24(22)30-15-3-14-29-30)25(31)26-13-2-4-21-17-27-28-18-21/h3,5-8,11-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeySVSNFLUYNZNJKL-UHFFFAOYSA-N
XLogP3.67
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203073
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203134
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
CID 172616493
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
4-(dimethylamino)-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-methyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 158271486
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
3-[2-(4-fluorophenyl)ethynyl]-4-[(2-oxo-1H-pyridin-4-yl)methylsulfanyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616130
4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616514

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203200) is 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Cc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is SVSNFLUYNZNJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-19-5-7-20(8-6-19)9-10-22-16-23(11-12-24(22)30-15-3-14-29-30)25(31)26-13-2-4-21-17-27-28-18-21/h3,5-8,11-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).