2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one

C31H43BN2O3 — CID 140853709

IUPAC2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(C(C)(C)C)cc2)N=C1CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C31H43BN2O3/c1-28(2,3)24-17-13-23(14-18-24)21-34-27(35)29(4,5)26(33-34)12-10-11-22-15-19-25(20-16-22)32-36-30(6,7)31(8,9)37-32/h13-20H,10-12,21H2,1-9H3
InChIKeyNYAWTCQHYHNZNB-UHFFFAOYSA-N
MW502.51 g/mol
LogP6.03
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one

2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one (PubChem CID 140853709) has the molecular formula C31H43BN2O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one
PubChem CID140853709
Molecular FormulaC31H43BN2O3
Molecular Weight502.51 g/mol
Exact Mass502.34
IUPAC Name2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(C(C)(C)C)cc2)N=C1CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C31H43BN2O3/c1-28(2,3)24-17-13-23(14-18-24)21-34-27(35)29(4,5)26(33-34)12-10-11-22-15-19-25(20-16-22)32-36-30(6,7)31(8,9)37-32/h13-20H,10-12,21H2,1-9H3
InChIKeyNYAWTCQHYHNZNB-UHFFFAOYSA-N
XLogP6.03
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one (CID 140853709) is 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one is CC1(C)C(=O)N(Cc2ccc(C(C)(C)C)cc2)N=C1CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one?
The InChIKey is NYAWTCQHYHNZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BN2O3/c1-28(2,3)24-17-13-23(14-18-24)21-34-27(35)29(4,5)26(33-34)12-10-11-22-15-19-25(20-16-22)32-36-30(6,7)31(8,9)37-32/h13-20H,10-12,21H2,1-9H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one?
2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one has a molecular weight of 502.51 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-4,4-dimethyl-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]pyrazol-3-one is sourced from PubChem (CID 140853709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).