(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

C22H19ClFN3O2 — CID 55372998

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H19ClFN3O2/c1-14-17(22(23)27(26-14)16-8-6-15(24)7-9-16)10-11-21(28)25-19-12-13-29-20-5-3-2-4-18(19)20/h2-11,19H,12-13H2,1H3,(H,25,28)/b11-10+
InChIKeyLTESPNNNYQHMNX-ZHACJKMWSA-N
MW411.86 g/mol
LogP4.63
Rot. Bonds4

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide (PubChem CID 55372998) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
PubChem CID55372998
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H19ClFN3O2/c1-14-17(22(23)27(26-14)16-8-6-15(24)7-9-16)10-11-21(28)25-19-12-13-29-20-5-3-2-4-18(19)20/h2-11,19H,12-13H2,1H3,(H,25,28)/b11-10+
InChIKeyLTESPNNNYQHMNX-ZHACJKMWSA-N
XLogP4.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 86951090
(E)-3-(2-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757177
4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55558122
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 39967848
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591045
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-pyrazolo[1,5-a]pyrimidin-7-ylprop-2-enamide
CID 56573682
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75902490
(E)-3-(2-chlorophenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757471
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46813693

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide (CID 55372998) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC1CCOc2ccccc21.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
The InChIKey is LTESPNNNYQHMNX-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-14-17(22(23)27(26-14)16-8-6-15(24)7-9-16)10-11-21(28)25-19-12-13-29-20-5-3-2-4-18(19)20/h2-11,19H,12-13H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide has a molecular weight of 411.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide is sourced from PubChem (CID 55372998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).