N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C15H15BF3N3O3 — CID 164626341

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCc1nn(CCC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BF3N3O3/c1-9-12(7-22(21-9)5-4-15(17,18)19)14(23)20-11-3-2-10-8-25-16(24)13(10)6-11/h2-3,6-7,24H,4-5,8H2,1H3,(H,20,23)
InChIKeyMXDZZXUTLPBTHV-UHFFFAOYSA-N
MW353.11 g/mol
LogP1.61
Rot. Bonds4

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 164626341) has the molecular formula C15H15BF3N3O3 and a molecular weight of 353.11 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID164626341
Molecular FormulaC15H15BF3N3O3
Molecular Weight353.11 g/mol
Exact Mass353.12
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCc1nn(CCC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BF3N3O3/c1-9-12(7-22(21-9)5-4-15(17,18)19)14(23)20-11-3-2-10-8-25-16(24)13(10)6-11/h2-3,6-7,24H,4-5,8H2,1H3,(H,20,23)
InChIKeyMXDZZXUTLPBTHV-UHFFFAOYSA-N
XLogP1.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 164626341) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is Cc1nn(CCC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is MXDZZXUTLPBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BF3N3O3/c1-9-12(7-22(21-9)5-4-15(17,18)19)14(23)20-11-3-2-10-8-25-16(24)13(10)6-11/h2-3,6-7,24H,4-5,8H2,1H3,(H,20,23).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 353.11 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164626341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).