(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C22H19ClN2O3 — CID 8858500

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O3/c1-14-18(15(2)25(24-14)12-17-5-3-4-6-19(17)23)8-9-20(26)16-7-10-21-22(11-16)28-13-27-21/h3-11H,12-13H2,1-2H3/b9-8+
InChIKeyQFOXLRCVHLOATG-CMDGGOBGSA-N
MW394.86 g/mol
LogP4.83
Rot. Bonds5

About (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 8858500) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID8858500
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O3/c1-14-18(15(2)25(24-14)12-17-5-3-4-6-19(17)23)8-9-20(26)16-7-10-21-22(11-16)28-13-27-21/h3-11H,12-13H2,1-2H3/b9-8+
InChIKeyQFOXLRCVHLOATG-CMDGGOBGSA-N
XLogP4.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.83
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)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855271
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 25296433
3-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789479
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860250
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 126795212
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (CID 8858500) is (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is QFOXLRCVHLOATG-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-14-18(15(2)25(24-14)12-17-5-3-4-6-19(17)23)8-9-20(26)16-7-10-21-22(11-16)28-13-27-21/h3-11H,12-13H2,1-2H3/b9-8+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 394.86 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 8858500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).