[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate

C20H21N3O4S — CID 90158600

IUPAC[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate
SMILESCOc1ccc(N2N=C(c3ccc(C#N)cc3)C(C)C2COS(C)(=O)=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-19(13-27-28(3,24)25)23(17-8-10-18(26-2)11-9-17)22-20(14)16-6-4-15(12-21)5-7-16/h4-11,14,19H,13H2,1-3H3
InChIKeyYPVJXKUZJNKANH-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.77
Rot. Bonds6

About [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate

[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate (PubChem CID 90158600) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate
PubChem CID90158600
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate
SMILESCOc1ccc(N2N=C(c3ccc(C#N)cc3)C(C)C2COS(C)(=O)=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-19(13-27-28(3,24)25)23(17-8-10-18(26-2)11-9-17)22-20(14)16-6-4-15(12-21)5-7-16/h4-11,14,19H,13H2,1-3H3
InChIKeyYPVJXKUZJNKANH-UHFFFAOYSA-N
XLogP2.77
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
4-methoxy(13C)benzonitrile
CID 175991125
2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate
CID 102143182
4-[2-(4-methoxyphenyl)-3-pyridin-3-yl-3,4-dihydropyrazol-5-yl]benzonitrile
CID 10043703
4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile
CID 102479087
[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 141002359
4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile
CID 171817850
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
CID 21090930
4-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 2441401

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate (CID 90158600) is [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate is COc1ccc(N2N=C(c3ccc(C#N)cc3)C(C)C2COS(C)(=O)=O)cc1.
What is the InChIKey of [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate?
The InChIKey is YPVJXKUZJNKANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-19(13-27-28(3,24)25)23(17-8-10-18(26-2)11-9-17)22-20(14)16-6-4-15(12-21)5-7-16/h4-11,14,19H,13H2,1-3H3.
What are the key properties of [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate?
[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate has a molecular weight of 399.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90158600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).