(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one

C19H20F2N2O3 — CID 55599359

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCn3cccc3C2C)c1OC(F)F
InChIInChI=1S/C19H20F2N2O3/c1-13-15-6-4-10-22(15)11-12-23(13)17(24)9-8-14-5-3-7-16(25-2)18(14)26-19(20)21/h3-10,13,19H,11-12H2,1-2H3/b9-8+
InChIKeyMRBSQYQYLMNXMA-CMDGGOBGSA-N
MW362.38 g/mol
LogP3.71
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one (PubChem CID 55599359) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
PubChem CID55599359
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCn3cccc3C2C)c1OC(F)F
InChIInChI=1S/C19H20F2N2O3/c1-13-15-6-4-10-22(15)11-12-23(13)17(24)9-8-14-5-3-7-16(25-2)18(14)26-19(20)21/h3-10,13,19H,11-12H2,1-2H3/b9-8+
InChIKeyMRBSQYQYLMNXMA-CMDGGOBGSA-N
XLogP3.71
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione
CID 166197770
(Z)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 94045565
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
(E)-4,4-dimethyl-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pent-2-en-1-one
CID 95763372
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 37450998
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
N-[1-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749507
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974882
4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 17456605
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one (CID 55599359) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCn3cccc3C2C)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The InChIKey is MRBSQYQYLMNXMA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-13-15-6-4-10-22(15)11-12-23(13)17(24)9-8-14-5-3-7-16(25-2)18(14)26-19(20)21/h3-10,13,19H,11-12H2,1-2H3/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one has a molecular weight of 362.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 55599359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).