3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C20H20N6O2S — CID 70656363

IUPAC3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCSc1cc(-c2ccn(CC(C)NC(=O)c3cc(C(C)=O)n[nH]3)n2)ccc1C#N
InChIInChI=1S/C20H20N6O2S/c1-12(22-20(28)18-9-17(13(2)27)23-24-18)11-26-7-6-16(25-26)14-4-5-15(10-21)19(8-14)29-3/h4-9,12H,11H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyAGVXFZLOSHKKHM-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.89
Rot. Bonds7

About 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 70656363) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID70656363
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCSc1cc(-c2ccn(CC(C)NC(=O)c3cc(C(C)=O)n[nH]3)n2)ccc1C#N
InChIInChI=1S/C20H20N6O2S/c1-12(22-20(28)18-9-17(13(2)27)23-24-18)11-26-7-6-16(25-26)14-4-5-15(10-21)19(8-14)29-3/h4-9,12H,11H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyAGVXFZLOSHKKHM-UHFFFAOYSA-N
XLogP2.89
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 70656363) is 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is CSc1cc(-c2ccn(CC(C)NC(=O)c3cc(C(C)=O)n[nH]3)n2)ccc1C#N.
What is the InChIKey of 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is AGVXFZLOSHKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12(22-20(28)18-9-17(13(2)27)23-24-18)11-26-7-6-16(25-26)14-4-5-15(10-21)19(8-14)29-3/h4-9,12H,11H2,1-3H3,(H,22,28)(H,23,24).
What are the key properties of 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[1-[3-(4-cyano-3-methylsulfanylphenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70656363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).