1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C19H17FN2O3 — CID 4867077

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)C=Cc1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C19H17FN2O3/c1-13-18(11-22(2)21-13)19(23)10-9-16-7-8-17(25-16)12-24-15-5-3-14(20)4-6-15/h3-11H,12H2,1-2H3
InChIKeyWFVXHPUCVMIWFF-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.94
Rot. Bonds6

About 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 4867077) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID4867077
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)C=Cc1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C19H17FN2O3/c1-13-18(11-22(2)21-13)19(23)10-9-16-7-8-17(25-16)12-24-15-5-3-14(20)4-6-15/h3-11H,12H2,1-2H3
InChIKeyWFVXHPUCVMIWFF-UHFFFAOYSA-N
XLogP3.94
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556544
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556929
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
4-[[5-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19567316
(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867088
(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 17021817
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 17023029
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 4867077) is 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1nn(C)cc1C(=O)C=Cc1ccc(COc2ccc(F)cc2)o1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is WFVXHPUCVMIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-13-18(11-22(2)21-13)19(23)10-9-16-7-8-17(25-16)12-24-15-5-3-14(20)4-6-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 340.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 4867077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).