3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C26H22N6O3S — CID 57477932

IUPAC3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(CS(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)c1
InChIInChI=1S/C26H22N6O3S/c1-35-21-6-2-4-18(12-21)16-36(33,34)22-7-3-5-19(13-22)24(8-10-27)32-15-20(14-31-32)25-23-9-11-28-26(23)30-17-29-25/h2-7,9,11-15,17,24H,8,16H2,1H3,(H,28,29,30)
InChIKeyRZOMRKBYJMSNNM-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.31
Rot. Bonds8

About 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 57477932) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID57477932
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(CS(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)c1
InChIInChI=1S/C26H22N6O3S/c1-35-21-6-2-4-18(12-21)16-36(33,34)22-7-3-5-19(13-22)24(8-10-27)32-15-20(14-31-32)25-23-9-11-28-26(23)30-17-29-25/h2-7,9,11-15,17,24H,8,16H2,1H3,(H,28,29,30)
InChIKeyRZOMRKBYJMSNNM-UHFFFAOYSA-N
XLogP4.31
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68909115
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68906587
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66597638
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
CID 87350427
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477857
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
CID 151743248
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
[2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 91086476
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide
CID 123802354
4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91503127
CID 163642953
CID 163642953
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 57477866

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 57477932) is 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is COc1cccc(CS(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)c1.
What is the InChIKey of 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is RZOMRKBYJMSNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-35-21-6-2-4-18(12-21)16-36(33,34)22-7-3-5-19(13-22)24(8-10-27)32-15-20(14-31-32)25-23-9-11-28-26(23)30-17-29-25/h2-7,9,11-15,17,24H,8,16H2,1H3,(H,28,29,30).
What are the key properties of 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 498.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 57477932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).