(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide

C20H15FN4O3 — CID 69207940

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc3[nH]c(=O)oc3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c1-25-19(12-2-5-14(21)6-3-12)13(11-22-25)4-9-18(26)23-15-7-8-16-17(10-15)28-20(27)24-16/h2-11H,1H3,(H,23,26)(H,24,27)/b9-4+
InChIKeyMZLQSLZYAZSIIP-RUDMXATFSA-N
MW378.36 g/mol
LogP3.31
Rot. Bonds4

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide (PubChem CID 69207940) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
PubChem CID69207940
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc3[nH]c(=O)oc3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c1-25-19(12-2-5-14(21)6-3-12)13(11-22-25)4-9-18(26)23-15-7-8-16-17(10-15)28-20(27)24-16/h2-11H,1H3,(H,23,26)(H,24,27)/b9-4+
InChIKeyMZLQSLZYAZSIIP-RUDMXATFSA-N
XLogP3.31
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.31
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

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-[4-[(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)methyl]phenyl]prop-2-enamide
CID 69209384
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 69206042
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
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
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-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide (CID 69207940) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc3[nH]c(=O)oc3c2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The InChIKey is MZLQSLZYAZSIIP-RUDMXATFSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-25-19(12-2-5-14(21)6-3-12)13(11-22-25)4-9-18(26)23-15-7-8-16-17(10-15)28-20(27)24-16/h2-11H,1H3,(H,23,26)(H,24,27)/b9-4+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide has a molecular weight of 378.36 g/mol, XLogP of 3.31, 4 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-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide is sourced from PubChem (CID 69207940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).