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

C18H24BN3O3 — CID 154815385

IUPACN-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESC[C@H](NC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccccc1
InChIInChI=1S/C18H24BN3O3/c1-13(14-9-7-6-8-10-14)21-16(23)22-12-15(11-20-22)19-24-17(2,3)18(4,5)25-19/h6-13H,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyQGTPVKYEXNHCCM-ZDUSSCGKSA-N
MW341.22 g/mol
LogP2.50
Rot. Bonds3

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

N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (PubChem CID 154815385) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
PubChem CID154815385
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC NameN-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
SMILESC[C@H](NC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccccc1
InChIInChI=1S/C18H24BN3O3/c1-13(14-9-7-6-8-10-14)21-16(23)22-12-15(11-20-22)19-24-17(2,3)18(4,5)25-19/h6-13H,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyQGTPVKYEXNHCCM-ZDUSSCGKSA-N
XLogP2.50
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 ≤ 52.50
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

N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
CID 166495195
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815382
N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815387
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
CID 174066090
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide (CID 154815385) is N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is C[C@H](NC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
The InChIKey is QGTPVKYEXNHCCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24BN3O3/c1-13(14-9-7-6-8-10-14)21-16(23)22-12-15(11-20-22)19-24-17(2,3)18(4,5)25-19/h6-13H,1-5H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide?
N-[(1S)-1-phenylethyl]-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 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 154815385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).