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

C19H26BN3O4 — CID 170993142

IUPAC3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BN3O4/c1-6-7-8-17-16(20-26-18(2,3)19(4,5)27-20)13-22(21-17)14-9-11-15(12-10-14)23(24)25/h9-13H,6-8H2,1-5H3
InChIKeyHAYIEJUMGNWVMX-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.42
Rot. Bonds6

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

3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 170993142) has the molecular formula C19H26BN3O4 and a molecular weight of 371.25 g/mol. Its IUPAC name is 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID170993142
Molecular FormulaC19H26BN3O4
Molecular Weight371.25 g/mol
Exact Mass371.20
IUPAC Name3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BN3O4/c1-6-7-8-17-16(20-26-18(2,3)19(4,5)27-20)13-22(21-17)14-9-11-15(12-10-14)23(24)25/h9-13H,6-8H2,1-5H3
InChIKeyHAYIEJUMGNWVMX-UHFFFAOYSA-N
XLogP3.42
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.42
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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Related Compounds

4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
CID 116818595
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 170993142) is 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HAYIEJUMGNWVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O4/c1-6-7-8-17-16(20-26-18(2,3)19(4,5)27-20)13-22(21-17)14-9-11-15(12-10-14)23(24)25/h9-13H,6-8H2,1-5H3.
What are the key properties of 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 371.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 170993142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).