(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide

C19H17FN4O3S — CID 69206042

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-24-19(13-2-5-15(20)6-3-13)14(12-22-24)4-11-18(25)23-16-7-9-17(10-8-16)28(21,26)27/h2-12H,1H3,(H,23,25)(H2,21,26,27)/b11-4+
InChIKeyQJTIUIYMXYPKIV-NYYWCZLTSA-N
MW400.44 g/mol
LogP2.53
Rot. Bonds5

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 69206042) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID69206042
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-24-19(13-2-5-15(20)6-3-13)14(12-22-24)4-11-18(25)23-16-7-9-17(10-8-16)28(21,26)27/h2-12H,1H3,(H,23,25)(H2,21,26,27)/b11-4+
InChIKeyQJTIUIYMXYPKIV-NYYWCZLTSA-N
XLogP2.53
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208651
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-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
CID 69208652
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-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
CID 69207940
(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)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
CID 69205482
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 69206042) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is QJTIUIYMXYPKIV-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-24-19(13-2-5-15(20)6-3-13)14(12-22-24)4-11-18(25)23-16-7-9-17(10-8-16)28(21,26)27/h2-12H,1H3,(H,23,25)(H2,21,26,27)/b11-4+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 69206042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).