N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide

C18H31B2N3O5 — CID 53431576

IUPACN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCN(C)C(=O)n1nc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H31B2N3O5/c1-15(2)16(3,4)26-19(25-15)12-11-13(23(21-12)14(24)22(9)10)20-27-17(5,6)18(7,8)28-20/h11H,1-10H3
InChIKeyOZBIOIOXNFXEQH-UHFFFAOYSA-N
MW391.09 g/mol
LogP1.01
Rot. Bonds2

About N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide

N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (PubChem CID 53431576) has the molecular formula C18H31B2N3O5 and a molecular weight of 391.09 g/mol. Its IUPAC name is N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
PubChem CID53431576
Molecular FormulaC18H31B2N3O5
Molecular Weight391.09 g/mol
Exact Mass391.24
IUPAC NameN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCN(C)C(=O)n1nc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H31B2N3O5/c1-15(2)16(3,4)26-19(25-15)12-11-13(23(21-12)14(24)22(9)10)20-27-17(5,6)18(7,8)28-20/h11H,1-10H3
InChIKeyOZBIOIOXNFXEQH-UHFFFAOYSA-N
XLogP1.01
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.09
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
5-amino-N,N,3-trimethylpyrazole-1-carboxamide
CID 18339347
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide
CID 25000745
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
CID 162378295
3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 175531795
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
CID 140674111
N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide
CID 134128547
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 162760412
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (CID 53431576) is N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is CN(C)C(=O)n1nc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The InChIKey is OZBIOIOXNFXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31B2N3O5/c1-15(2)16(3,4)26-19(25-15)12-11-13(23(21-12)14(24)22(9)10)20-27-17(5,6)18(7,8)28-20/h11H,1-10H3.
What are the key properties of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide has a molecular weight of 391.09 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 53431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).