4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one

C20H21ClN4O — CID 90501914

IUPAC4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)CCCCl)C2
InChIInChI=1S/C20H21ClN4O/c1-15-7-2-3-8-18(15)25-20(23-11-4-5-12-23)16-13-24(14-17(16)22-25)19(26)9-6-10-21/h2-5,7-8,11-12H,6,9-10,13-14H2,1H3
InChIKeyZKGZIPVQFLLWBG-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.83
Rot. Bonds5

About 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one

4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (PubChem CID 90501914) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
PubChem CID90501914
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)CCCCl)C2
InChIInChI=1S/C20H21ClN4O/c1-15-7-2-3-8-18(15)25-20(23-11-4-5-12-23)16-13-24(14-17(16)22-25)19(26)9-6-10-21/h2-5,7-8,11-12H,6,9-10,13-14H2,1H3
InChIKeyZKGZIPVQFLLWBG-UHFFFAOYSA-N
XLogP3.83
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90501986
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone
CID 90501996
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874
N-[4-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]acetamide
CID 90501873
(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-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
CID 90502049
3-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyridazin-6-one
CID 56724298
2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90502048

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (CID 90501914) is 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)CCCCl)C2.
What is the InChIKey of 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The InChIKey is ZKGZIPVQFLLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-15-7-2-3-8-18(15)25-20(23-11-4-5-12-23)16-13-24(14-17(16)22-25)19(26)9-6-10-21/h2-5,7-8,11-12H,6,9-10,13-14H2,1H3.
What are the key properties of 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one has a molecular weight of 368.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 90501914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).