1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole

C28H34N8 — CID 102293113

IUPAC1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(c2cccc(C(n3nc(C)cc3C)n3nc(C)cc3C)c2)n2nc(C)cc2C)n1
InChIInChI=1S/C28H34N8/c1-17-12-21(5)33(29-17)27(34-22(6)13-18(2)30-34)25-10-9-11-26(16-25)28(35-23(7)14-19(3)31-35)36-24(8)15-20(4)32-36/h9-16,27-28H,1-8H3
InChIKeyJYLZJYNEXXJYHA-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.13
Rot. Bonds6

About 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole

1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 102293113) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
PubChem CID102293113
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(c2cccc(C(n3nc(C)cc3C)n3nc(C)cc3C)c2)n2nc(C)cc2C)n1
InChIInChI=1S/C28H34N8/c1-17-12-21(5)33(29-17)27(34-22(6)13-18(2)30-34)25-10-9-11-26(16-25)28(35-23(7)14-19(3)31-35)36-24(8)15-20(4)32-36/h9-16,27-28H,1-8H3
InChIKeyJYLZJYNEXXJYHA-UHFFFAOYSA-N
XLogP5.13
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N,N',N'-tetrakis[(3,5-dimethylpyrazol-1-yl)methyl]-1,4-phenylenediamine
CID 404575
1,1',1"-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(methylene))tris(3,5-dimethyl-1H-pyrazole)
CID 15190542
N-benzyl-N,N-bis[(3,5-dimethyl-1h-pyrazol-1-yl)methyl]amine
CID 2755344
Tris(5-methyl-3-phenyl-1h-pyrazol-1-yl)methane
CID 11215888
1,1',1''-Methanetriyltris(3,5-diphenyl-1H-pyrazole)
CID 22472428
2,6-Bis[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 102040927
2-(2-Butyl-5-methylpyrazol-3-yl)ethanamine;2-(2,5-dimethylpyrazol-3-yl)ethanamine;2-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]ethanamine;2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanamine
CID 160000057
1H-Pyrazole, 1,1'-(diphenylmethylene)bis[3,5-dimethyl-
CID 5247497
1-[[3-[(3,5-Dimethylpyrazol-1-yl)methyl]phenyl]methyl]-3,5-dimethylpyrazole
CID 5256270
1,4-Bis(di(1H-pyrazol-1-yl)methyl)benzene
CID 91103256
1-[2-Cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole
CID 91128925
1-[[3-[Di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole
CID 91184187

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole (CID 102293113) is 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C(c2cccc(C(n3nc(C)cc3C)n3nc(C)cc3C)c2)n2nc(C)cc2C)n1.
What is the InChIKey of 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is JYLZJYNEXXJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c1-17-12-21(5)33(29-17)27(34-22(6)13-18(2)30-34)25-10-9-11-26(16-25)28(35-23(7)14-19(3)31-35)36-24(8)15-20(4)32-36/h9-16,27-28H,1-8H3.
What are the key properties of 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 482.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 102293113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).