N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide

C31H23F2N7O6 — CID 169103559

IUPACN-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide
SMILESO=C1c2cccc(F)c2C(=O)N1CCCCn1cc(C(=O)N(c2ccc(F)cc2C2CC2)c2ccc([N+](=O)[O-])c3nonc23)cn1
InChIInChI=1S/C31H23F2N7O6/c32-19-8-9-23(21(14-19)17-6-7-17)39(24-10-11-25(40(44)45)28-27(24)35-46-36-28)29(41)18-15-34-37(16-18)12-1-2-13-38-30(42)20-4-3-5-22(33)26(20)31(38)43/h3-5,8-11,14-17H,1-2,6-7,12-13H2
InChIKeyCKQBLIGLTCEEEF-UHFFFAOYSA-N
MW627.56 g/mol
LogP5.54
Rot. Bonds10

About N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide

N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide (PubChem CID 169103559) has the molecular formula C31H23F2N7O6 and a molecular weight of 627.56 g/mol. Its IUPAC name is N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide
PubChem CID169103559
Molecular FormulaC31H23F2N7O6
Molecular Weight627.56 g/mol
Exact Mass627.17
IUPAC NameN-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide
SMILESO=C1c2cccc(F)c2C(=O)N1CCCCn1cc(C(=O)N(c2ccc(F)cc2C2CC2)c2ccc([N+](=O)[O-])c3nonc23)cn1
InChIInChI=1S/C31H23F2N7O6/c32-19-8-9-23(21(14-19)17-6-7-17)39(24-10-11-25(40(44)45)28-27(24)35-46-36-28)29(41)18-15-34-37(16-18)12-1-2-13-38-30(42)20-4-3-5-22(33)26(20)31(38)43/h3-5,8-11,14-17H,1-2,6-7,12-13H2
InChIKeyCKQBLIGLTCEEEF-UHFFFAOYSA-N
XLogP5.54
TPSA157.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide (CID 169103559) is N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide is O=C1c2cccc(F)c2C(=O)N1CCCCn1cc(C(=O)N(c2ccc(F)cc2C2CC2)c2ccc([N+](=O)[O-])c3nonc23)cn1.
What is the InChIKey of N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide?
The InChIKey is CKQBLIGLTCEEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O6/c32-19-8-9-23(21(14-19)17-6-7-17)39(24-10-11-25(40(44)45)28-27(24)35-46-36-28)29(41)18-15-34-37(16-18)12-1-2-13-38-30(42)20-4-3-5-22(33)26(20)31(38)43/h3-5,8-11,14-17H,1-2,6-7,12-13H2.
What are the key properties of N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide?
N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide has a molecular weight of 627.56 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 169103559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).