N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide

C13H22BN5O2 — CID 174066090

IUPACN'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
SMILESC/N=C(N)/C(=N\C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H22BN5O2/c1-12(2)13(3,4)21-14(20-12)9-7-18-19(8-9)11(17-6)10(15)16-5/h7-8H,1-6H3,(H2,15,16)/b17-11+
InChIKeyFUZJFLGIEQIMPL-GZTJUZNOSA-N
MW291.16 g/mol
LogP0.05
Rot. Bonds1

About N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide

N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide (PubChem CID 174066090) has the molecular formula C13H22BN5O2 and a molecular weight of 291.16 g/mol. Its IUPAC name is N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
PubChem CID174066090
Molecular FormulaC13H22BN5O2
Molecular Weight291.16 g/mol
Exact Mass291.19
IUPAC NameN'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
SMILESC/N=C(N)/C(=N\C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H22BN5O2/c1-12(2)13(3,4)21-14(20-12)9-7-18-19(8-9)11(17-6)10(15)16-5/h7-8H,1-6H3,(H2,15,16)/b17-11+
InChIKeyFUZJFLGIEQIMPL-GZTJUZNOSA-N
XLogP0.05
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine
CID 174368601
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815385
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
N,N-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
CID 172738407
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide?
The IUPAC name of N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide (CID 174066090) is N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide.
What is the SMILES notation for N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide?
The canonical SMILES for N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide is C/N=C(N)/C(=N\C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide?
The InChIKey is FUZJFLGIEQIMPL-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H22BN5O2/c1-12(2)13(3,4)21-14(20-12)9-7-18-19(8-9)11(17-6)10(15)16-5/h7-8H,1-6H3,(H2,15,16)/b17-11+.
What are the key properties of N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide?
N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide has a molecular weight of 291.16 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide is sourced from PubChem (CID 174066090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).