N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

C23H18N6OS — CID 46304853

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C23H18N6OS/c1-16(31-21-12-20(25-15-26-21)17-8-4-2-5-9-17)23(30)28-22-18(13-24)14-27-29(22)19-10-6-3-7-11-19/h2-12,14-16H,1H3,(H,28,30)
InChIKeyBKFCVRHIUVKSDE-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.32
Rot. Bonds6

About N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46304853) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46304853
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C23H18N6OS/c1-16(31-21-12-20(25-15-26-21)17-8-4-2-5-9-17)23(30)28-22-18(13-24)14-27-29(22)19-10-6-3-7-11-19/h2-12,14-16H,1H3,(H,28,30)
InChIKeyBKFCVRHIUVKSDE-UHFFFAOYSA-N
XLogP4.32
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyano-1-phenylpyrazol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46301764
(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42353248
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
CID 46304933
N-benzyl-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304873
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304878
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655
2-(4-bromo-5-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19535569
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19533516
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539533

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46304853) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is CC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is BKFCVRHIUVKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-16(31-21-12-20(25-15-26-21)17-8-4-2-5-9-17)23(30)28-22-18(13-24)14-27-29(22)19-10-6-3-7-11-19/h2-12,14-16H,1H3,(H,28,30).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 426.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46304853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).