N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C24H26FN3O2S — CID 69208651

IUPACN-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc(CS(=O)C(C)(C)C)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2S/c1-24(2,3)31(30)16-17-5-12-21(13-6-17)27-22(29)14-9-19-15-26-28(4)23(19)18-7-10-20(25)11-8-18/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyWJYYYVPMGULTEZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.93
Rot. Bonds6

About N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69208651) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69208651
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC NameN-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc(CS(=O)C(C)(C)C)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2S/c1-24(2,3)31(30)16-17-5-12-21(13-6-17)27-22(29)14-9-19-15-26-28(4)23(19)18-7-10-20(25)11-8-18/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyWJYYYVPMGULTEZ-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
CID 69205482
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 69206042
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)methyl]phenyl]prop-2-enamide
CID 69209384
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208690
N-[4-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 173148155
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
CID 69208652
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
CID 69207940

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69208651) is N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is Cn1ncc(C=CC(=O)Nc2ccc(CS(=O)C(C)(C)C)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WJYYYVPMGULTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-24(2,3)31(30)16-17-5-12-21(13-6-17)27-22(29)14-9-19-15-26-28(4)23(19)18-7-10-20(25)11-8-18/h5-15H,16H2,1-4H3,(H,27,29).
What are the key properties of N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69208651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).