N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

C24H26N6O2S — CID 40917707

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N6O2S/c1-23(2,3)18-11-19(30(29-18)15-9-7-6-8-10-15)27-20(31)14-33-22-17(13-26)24(4,5)16(12-25)21(32)28-22/h6-11,16H,14H2,1-5H3,(H,27,31)(H,28,32)/t16-/m1/s1
InChIKeyPSRJGXKNZVGYLF-MRXNPFEDSA-N
MW462.58 g/mol
LogP3.87
Rot. Bonds5

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 40917707) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID40917707
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N6O2S/c1-23(2,3)18-11-19(30(29-18)15-9-7-6-8-10-15)27-20(31)14-33-22-17(13-26)24(4,5)16(12-25)21(32)28-22/h6-11,16H,14H2,1-5H3,(H,27,31)(H,28,32)/t16-/m1/s1
InChIKeyPSRJGXKNZVGYLF-MRXNPFEDSA-N
XLogP3.87
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7613791
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 7845167
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41431321
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4854940
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5026370

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 40917707) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is CC(C)(C)c1cc(NC(=O)CSC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is PSRJGXKNZVGYLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-23(2,3)18-11-19(30(29-18)15-9-7-6-8-10-15)27-20(31)14-33-22-17(13-26)24(4,5)16(12-25)21(32)28-22/h6-11,16H,14H2,1-5H3,(H,27,31)(H,28,32)/t16-/m1/s1.
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 40917707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).