3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

C14H12ClFN2O — CID 4866865

IUPAC3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2c(F)cccc2Cl)cnn1C
InChIInChI=1S/C14H12ClFN2O/c1-9-11(8-17-18(9)2)14(19)7-6-10-12(15)4-3-5-13(10)16/h3-8H,1-2H3
InChIKeyQGYYECXBJNLKPF-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.42
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4866865) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4866865
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2c(F)cccc2Cl)cnn1C
InChIInChI=1S/C14H12ClFN2O/c1-9-11(8-17-18(9)2)14(19)7-6-10-12(15)4-3-5-13(10)16/h3-8H,1-2H3
InChIKeyQGYYECXBJNLKPF-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
(Z)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580757
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
CID 71833557
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(2,3-difluorophenyl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 105101862
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
CID 167816958
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 4866865) is 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1c(C(=O)C=Cc2c(F)cccc2Cl)cnn1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QGYYECXBJNLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c1-9-11(8-17-18(9)2)14(19)7-6-10-12(15)4-3-5-13(10)16/h3-8H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 278.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4866865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).