N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide

C18H24BN3O4 — CID 154815382

IUPACN-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCOc1ccccc1CNC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H24BN3O4/c1-17(2)18(3,4)26-19(25-17)14-11-21-22(12-14)16(23)20-10-13-8-6-7-9-15(13)24-5/h6-9,11-12H,10H2,1-5H3,(H,20,23)
InChIKeyLKYJOHYTHLKBKA-UHFFFAOYSA-N
MW357.22 g/mol
LogP1.95
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide

N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (PubChem CID 154815382) has the molecular formula C18H24BN3O4 and a molecular weight of 357.22 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
PubChem CID154815382
Molecular FormulaC18H24BN3O4
Molecular Weight357.22 g/mol
Exact Mass357.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCOc1ccccc1CNC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H24BN3O4/c1-17(2)18(3,4)26-19(25-17)14-11-21-22(12-14)16(23)20-10-13-8-6-7-9-15(13)24-5/h6-9,11-12H,10H2,1-5H3,(H,20,23)
InChIKeyLKYJOHYTHLKBKA-UHFFFAOYSA-N
XLogP1.95
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
CID 166595317
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2-methoxyphenyl)methyl]urea
CID 75462467
1-(5-bromopyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897456
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (CID 154815382) is N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is COc1ccccc1CNC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The InChIKey is LKYJOHYTHLKBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O4/c1-17(2)18(3,4)26-19(25-17)14-11-21-22(12-14)16(23)20-10-13-8-6-7-9-15(13)24-5/h6-9,11-12H,10H2,1-5H3,(H,20,23).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide has a molecular weight of 357.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 154815382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).