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

C23H18ClN5O3 — CID 90501533

IUPAC(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C3)cc1
InChIInChI=1S/C23H18ClN5O3/c1-15-4-6-16(7-5-15)28-22(26-10-2-3-11-26)19-13-27(14-21(19)25-28)23(30)18-12-17(29(31)32)8-9-20(18)24/h2-12H,13-14H2,1H3
InChIKeyOBSLWKOLIYJMNU-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.69
Rot. Bonds4

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

(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 90501533) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID90501533
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C3)cc1
InChIInChI=1S/C23H18ClN5O3/c1-15-4-6-16(7-5-15)28-22(26-10-2-3-11-26)19-13-27(14-21(19)25-28)23(30)18-12-17(29(31)32)8-9-20(18)24/h2-12H,13-14H2,1H3
InChIKeyOBSLWKOLIYJMNU-UHFFFAOYSA-N
XLogP4.69
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-nitrophenyl)methanone
CID 90502366
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
(3,4-difluorophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 56724291
(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501448
[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-pyrazin-2-ylmethanone
CID 90501607
2-ethoxy-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501482
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(2,3-dimethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501721
3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 90501477
2-(3-methoxyphenyl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501610
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone
CID 90501996

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 90501533) is (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C3)cc1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is OBSLWKOLIYJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-15-4-6-16(7-5-15)28-22(26-10-2-3-11-26)19-13-27(14-21(19)25-28)23(30)18-12-17(29(31)32)8-9-20(18)24/h2-12H,13-14H2,1H3.
What are the key properties of (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 447.88 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 90501533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).