tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane

C30H27BN6 — CID 57030268

IUPACtris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
SMILESCc1[nH]nc(-c2ccccc2)c1B(c1c(-c2ccccc2)n[nH]c1C)c1c(-c2ccccc2)n[nH]c1C
InChIInChI=1S/C30H27BN6/c1-19-25(28(35-32-19)22-13-7-4-8-14-22)31(26-20(2)33-36-29(26)23-15-9-5-10-16-23)27-21(3)34-37-30(27)24-17-11-6-12-18-24/h4-18H,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyDQVYDZBXTACFCA-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.30
Rot. Bonds6

About tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane

tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane (PubChem CID 57030268) has the molecular formula C30H27BN6 and a molecular weight of 482.40 g/mol. Its IUPAC name is tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane.

Molecular Properties

Compound Nametris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
PubChem CID57030268
Molecular FormulaC30H27BN6
Molecular Weight482.40 g/mol
Exact Mass482.24
IUPAC Nametris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
SMILESCc1[nH]nc(-c2ccccc2)c1B(c1c(-c2ccccc2)n[nH]c1C)c1c(-c2ccccc2)n[nH]c1C
InChIInChI=1S/C30H27BN6/c1-19-25(28(35-32-19)22-13-7-4-8-14-22)31(26-20(2)33-36-29(26)23-15-9-5-10-16-23)27-21(3)34-37-30(27)24-17-11-6-12-18-24/h4-18H,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyDQVYDZBXTACFCA-UHFFFAOYSA-N
XLogP4.30
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(4-methylphenyl)-1H-pyrazole
CID 16105481
3-Benzyl-5-phenyl-1H-pyrazole
CID 283965
3,4,5-Triphenylpyrazole
CID 272614
3-phenyl-5-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 11089757
5,5'-bis(2,4-dimethylphenyl)-1H,2'H-3,3'-bipyrazole
CID 398009
4-methyl-3,5-diphenyl-1H-pyrazole
CID 5122258
5-Phenyl-3-(2-phenylvinyl)-1H-pyrazole
CID 13521303
3-Phenyl-5-(5-phenyl-1h-pyrazol-3-yl)-1h-pyrazole
CID 388120
5-phenyl-3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazole
CID 10959397
4-[bis(4-fluorophenyl)methyl]-5-(2,2-dimethylpropyl)-3-phenyl-1H-pyrazole
CID 168353462
1,4-Bis((3,5-dimethyl-1H-pyrazol-4-yl)methyl)benzene
CID 11609040
3,5-diphenyl-4-phenylselanyl-1H-pyrazole
CID 101700269

Frequently Asked Questions

What is the IUPAC name of tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane?
The IUPAC name of tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane (CID 57030268) is tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane.
What is the SMILES notation for tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane?
The canonical SMILES for tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane is Cc1[nH]nc(-c2ccccc2)c1B(c1c(-c2ccccc2)n[nH]c1C)c1c(-c2ccccc2)n[nH]c1C.
What is the InChIKey of tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane?
The InChIKey is DQVYDZBXTACFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN6/c1-19-25(28(35-32-19)22-13-7-4-8-14-22)31(26-20(2)33-36-29(26)23-15-9-5-10-16-23)27-21(3)34-37-30(27)24-17-11-6-12-18-24/h4-18H,1-3H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane?
tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane has a molecular weight of 482.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane is sourced from PubChem (CID 57030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).