2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione

C18H10ClF2N3O2 — CID 142754091

IUPAC2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2N3O2/c1-23-15(12-7-6-9(20)8-13(12)21)14(19)16(22-23)24-17(25)10-4-2-3-5-11(10)18(24)26/h2-8H,1H3
InChIKeyNLMZOAPTUVCKIB-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.82
Rot. Bonds2

About 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione

2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione (PubChem CID 142754091) has the molecular formula C18H10ClF2N3O2 and a molecular weight of 373.75 g/mol. Its IUPAC name is 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
PubChem CID142754091
Molecular FormulaC18H10ClF2N3O2
Molecular Weight373.75 g/mol
Exact Mass373.04
IUPAC Name2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2N3O2/c1-23-15(12-7-6-9(20)8-13(12)21)14(19)16(22-23)24-17(25)10-4-2-3-5-11(10)18(24)26/h2-8H,1H3
InChIKeyNLMZOAPTUVCKIB-UHFFFAOYSA-N
XLogP3.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dimethyl-1H-pyrazol-5-yl)-1H-isoindole-1,3(2H)-dione
CID 2811961
2-[1-Methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
CID 2740985
2-(1-Allyl-5-trifluoromethyl-1H-indazol-3-yl)-isoindole-1,3-dione
CID 58548859
2-{1-[(3-chloro-2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 66752075
2-(1-{[4-chloro-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 66770721
2-[2-[(2-Chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 67281237
N-(3-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1H-pyrazol-1-yl]methyl}-2,4-difluorophenyl)acetamide
CID 67281255
2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 67281501
2-[1-(2-Chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]-4-iodo-1h-isoindole-1,3(2h)-dione
CID 69881709
2-[1-[(2-Amino-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 89742487
2-[1-(1-Ethoxyethyl)-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione
CID 117883785
2-[1-(1-Ethoxyethyl)-4-(1-phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]isoindole-1,3-dione
CID 118280992

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione (CID 142754091) is 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione is Cn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1F.
What is the InChIKey of 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is NLMZOAPTUVCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N3O2/c1-23-15(12-7-6-9(20)8-13(12)21)14(19)16(22-23)24-17(25)10-4-2-3-5-11(10)18(24)26/h2-8H,1H3.
What are the key properties of 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 373.75 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 142754091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).