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

C21H17FN4O3 — CID 69208652

IUPAC3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc3c(c2)oc(=O)n3C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-25-17-9-8-16(11-18(17)29-21(25)28)24-19(27)10-5-14-12-23-26(2)20(14)13-3-6-15(22)7-4-13/h3-12H,1-2H3,(H,24,27)
InChIKeyKTDPFCUXUIKKHH-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.32
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide (PubChem CID 69208652) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
PubChem CID69208652
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc3c(c2)oc(=O)n3C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-25-17-9-8-16(11-18(17)29-21(25)28)24-19(27)10-5-14-12-23-26(2)20(14)13-3-6-15(22)7-4-13/h3-12H,1-2H3,(H,24,27)
InChIKeyKTDPFCUXUIKKHH-UHFFFAOYSA-N
XLogP3.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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
(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
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
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
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208690
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
CID 69205482

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide (CID 69208652) is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide is Cn1ncc(C=CC(=O)Nc2ccc3c(c2)oc(=O)n3C)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide?
The InChIKey is KTDPFCUXUIKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-25-17-9-8-16(11-18(17)29-21(25)28)24-19(27)10-5-14-12-23-26(2)20(14)13-3-6-15(22)7-4-13/h3-12H,1-2H3,(H,24,27).
What are the key properties of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide?
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide has a molecular weight of 392.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide is sourced from PubChem (CID 69208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).