4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide

C23H25ClN4O2 — CID 92873034

IUPAC4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(-n2nc(C)c(-c3ccc(Cl)cc3)c2NC(C)=O)cc1
InChIInChI=1S/C23H25ClN4O2/c1-5-14(2)25-23(30)18-8-12-20(13-9-18)28-22(26-16(4)29)21(15(3)27-28)17-6-10-19(24)11-7-17/h6-14H,5H2,1-4H3,(H,25,30)(H,26,29)/t14-/m0/s1
InChIKeyZENHMWMPZVVENG-AWEZNQCLSA-N
MW424.93 g/mol
LogP4.99
Rot. Bonds6

About 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide

4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 92873034) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide
PubChem CID92873034
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(-n2nc(C)c(-c3ccc(Cl)cc3)c2NC(C)=O)cc1
InChIInChI=1S/C23H25ClN4O2/c1-5-14(2)25-23(30)18-8-12-20(13-9-18)28-22(26-16(4)29)21(15(3)27-28)17-6-10-19(24)11-7-17/h6-14H,5H2,1-4H3,(H,25,30)(H,26,29)/t14-/m0/s1
InChIKeyZENHMWMPZVVENG-AWEZNQCLSA-N
XLogP4.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide (CID 92873034) is 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccc(-n2nc(C)c(-c3ccc(Cl)cc3)c2NC(C)=O)cc1.
What is the InChIKey of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is ZENHMWMPZVVENG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-5-14(2)25-23(30)18-8-12-20(13-9-18)28-22(26-16(4)29)21(15(3)27-28)17-6-10-19(24)11-7-17/h6-14H,5H2,1-4H3,(H,25,30)(H,26,29)/t14-/m0/s1.
What are the key properties of 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide?
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 424.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 92873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).