(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

C20H21F2N5O2 — CID 166401020

IUPAC(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
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(C(F)F)n(C)n2)C3)c1
InChIInChI=1S/C20H21F2N5O2/c1-24-6-5-13(8-24)3-4-18(28)26-9-14-11-27(12-15(14)10-26)20(29)16-7-17(19(21)22)25(2)23-16/h3-8,19H,9-12H2,1-2H3/b4-3+
InChIKeyYEPYJGLEOYSVGZ-ONEGZZNKSA-N
MW401.42 g/mol
LogP2.00
Rot. Bonds4

About (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

(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 (PubChem CID 166401020) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166401020
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(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
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(C(F)F)n(C)n2)C3)c1
InChIInChI=1S/C20H21F2N5O2/c1-24-6-5-13(8-24)3-4-18(28)26-9-14-11-27(12-15(14)10-26)20(29)16-7-17(19(21)22)25(2)23-16/h3-8,19H,9-12H2,1-2H3/b4-3+
InChIKeyYEPYJGLEOYSVGZ-ONEGZZNKSA-N
XLogP2.00
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(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
(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-(difluoromethyl)-1-methylpyrazol-3-yl]-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 136586354
(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
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrazole-3-carboxamide
CID 136586301
5-(difluoromethyl)-N-[3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 136564873
5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136563873
3-[3-(morpholine-4-carbonyl)pyrazol-1-yl]propanoic acid
CID 19623576
(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 129487289
5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one
CID 134098006

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2cc(C(F)F)n(C)n2)C3)c1.
What is the InChIKey of (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?
The InChIKey is YEPYJGLEOYSVGZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-24-6-5-13(8-24)3-4-18(28)26-9-14-11-27(12-15(14)10-26)20(29)16-7-17(19(21)22)25(2)23-16/h3-8,19H,9-12H2,1-2H3/b4-3+.
What are the key properties of (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?
(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 has a molecular weight of 401.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166401020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).