1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C15H17BClN3O4 — CID 133053523

IUPAC1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccc([N+](=O)[O-])cc3Cl)c2)OC1(C)C
InChIInChI=1S/C15H17BClN3O4/c1-14(2)15(3,4)24-16(23-14)10-8-18-19(9-10)13-6-5-11(20(21)22)7-12(13)17/h5-9H,1-4H3
InChIKeyUAYIDEHBLXOWGN-UHFFFAOYSA-N
MW349.58 g/mol
LogP2.73
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 133053523) has the molecular formula C15H17BClN3O4 and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID133053523
Molecular FormulaC15H17BClN3O4
Molecular Weight349.58 g/mol
Exact Mass349.10
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccc([N+](=O)[O-])cc3Cl)c2)OC1(C)C
InChIInChI=1S/C15H17BClN3O4/c1-14(2)15(3,4)24-16(23-14)10-8-18-19(9-10)13-6-5-11(20(21)22)7-12(13)17/h5-9H,1-4H3
InChIKeyUAYIDEHBLXOWGN-UHFFFAOYSA-N
XLogP2.73
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 133053523) is 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(-c3ccc([N+](=O)[O-])cc3Cl)c2)OC1(C)C.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is UAYIDEHBLXOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClN3O4/c1-14(2)15(3,4)24-16(23-14)10-8-18-19(9-10)13-6-5-11(20(21)22)7-12(13)17/h5-9H,1-4H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 349.58 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 133053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).