(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one

C22H23ClN4O — CID 90501222

IUPAC(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C22H23ClN4O/c1-22(2,3)27-21(25-12-6-7-13-25)17-14-26(15-19(17)24-27)20(28)11-10-16-8-4-5-9-18(16)23/h4-13H,14-15H2,1-3H3/b11-10+
InChIKeyXPTXZQXNFJJLGD-ZHACJKMWSA-N
MW394.91 g/mol
LogP4.64
Rot. Bonds3

About (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one

(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 90501222) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID90501222
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C22H23ClN4O/c1-22(2,3)27-21(25-12-6-7-13-25)17-14-26(15-19(17)24-27)20(28)11-10-16-8-4-5-9-18(16)23/h4-13H,14-15H2,1-3H3/b11-10+
InChIKeyXPTXZQXNFJJLGD-ZHACJKMWSA-N
XLogP4.64
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.64
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

(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501861
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
CID 90501278
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 90501276
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-iodophenyl)methanone
CID 90501308
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 90501402
(E)-1-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 82194220
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
CID 90501373
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501543
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one (CID 90501222) is (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2.
What is the InChIKey of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is XPTXZQXNFJJLGD-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-22(2,3)27-21(25-12-6-7-13-25)17-14-26(15-19(17)24-27)20(28)11-10-16-8-4-5-9-18(16)23/h4-13H,14-15H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 394.91 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 90501222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).