(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

C20H21F2N5O3 — CID 167847273

IUPAC(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(OC(F)F)n(C)n2)C3)c1
InChIInChI=1S/C20H21F2N5O3/c1-24-6-5-13(8-24)3-4-17(28)26-9-14-11-27(12-15(14)10-26)19(29)16-7-18(25(2)23-16)30-20(21)22/h3-8,20H,9-12H2,1-2H3/b4-3+
InChIKeyIUDWRGSXHZESDK-ONEGZZNKSA-N
MW417.42 g/mol
LogP1.67
Rot. Bonds5

About (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 167847273) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
PubChem CID167847273
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(OC(F)F)n(C)n2)C3)c1
InChIInChI=1S/C20H21F2N5O3/c1-24-6-5-13(8-24)3-4-17(28)26-9-14-11-27(12-15(14)10-26)19(29)16-7-18(25(2)23-16)30-20(21)22/h3-8,20H,9-12H2,1-2H3/b4-3+
InChIKeyIUDWRGSXHZESDK-ONEGZZNKSA-N
XLogP1.67
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401020
(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401025
(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401051
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-[(3R)-3-propan-2-yl-2,3-dihydroindol-1-yl]methanone
CID 129479738
(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
CID 166400979
5-(difluoromethoxy)-1-methyl-N-(1-methyltetrazol-5-yl)pyrazole-3-carboxamide
CID 154786392
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-[2-(5-ethylfuran-2-yl)azepan-1-yl]methanone
CID 154737191
(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one
CID 166401022
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
5-(difluoromethoxy)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 167850440
N-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-5-(difluoromethoxy)-1-methylpyrazole-3-carboxamide
CID 129399865
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (CID 167847273) is (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is Cn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(OC(F)F)n(C)n2)C3)c1.
What is the InChIKey of (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is IUDWRGSXHZESDK-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-24-6-5-13(8-24)3-4-17(28)26-9-14-11-27(12-15(14)10-26)19(29)16-7-18(25(2)23-16)30-20(21)22/h3-8,20H,9-12H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 417.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 167847273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).