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

C18H24BN3O3 — CID 154815387

IUPACN-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCc1cccc(CNC(=O)n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C18H24BN3O3/c1-13-7-6-8-14(9-13)10-20-16(23)22-12-15(11-21-22)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3,(H,20,23)
InChIKeyYUPOUPPBDRXRSM-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.25
Rot. Bonds3

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

N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (PubChem CID 154815387) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
PubChem CID154815387
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC NameN-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESCc1cccc(CNC(=O)n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C18H24BN3O3/c1-13-7-6-8-14(9-13)10-20-16(23)22-12-15(11-21-22)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3,(H,20,23)
InChIKeyYUPOUPPBDRXRSM-UHFFFAOYSA-N
XLogP2.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
CID 154815383
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158035457
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
4-methyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 118709050
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
2,6-dimethyl-N-[(3-methylphenyl)methyl]morpholine-4-carboxamide
CID 108898086
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90030592
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (CID 154815387) is N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is Cc1cccc(CNC(=O)n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The InChIKey is YUPOUPPBDRXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O3/c1-13-7-6-8-14(9-13)10-20-16(23)22-12-15(11-21-22)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3,(H,20,23).
What are the key properties of N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide has a molecular weight of 341.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 154815387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).