4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole

C31H36N2 — CID 170539361

IUPAC4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole
SMILES[2H]C([2H])(c1ccc(-c2ccc(-n3cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)cn3)cc2)cc1)C(C)(C)C
InChIInChI=1S/C31H36N2/c1-30(2,3)19-23-7-11-25(12-8-23)26-15-17-29(18-16-26)33-22-28(21-32-33)27-13-9-24(10-14-27)20-31(4,5)6/h7-18,21-22H,19-20H2,1-6H3/i19D2,20D2
InChIKeyCTRMUCBISCQIOP-SKIVKWGGSA-N
MW440.67 g/mol
LogP8.38
Rot. Bonds5

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole (PubChem CID 170539361) has the molecular formula C31H36N2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole
PubChem CID170539361
Molecular FormulaC31H36N2
Molecular Weight440.67 g/mol
Exact Mass440.31
IUPAC Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole
SMILES[2H]C([2H])(c1ccc(-c2ccc(-n3cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)cn3)cc2)cc1)C(C)(C)C
InChIInChI=1S/C31H36N2/c1-30(2,3)19-23-7-11-25(12-8-23)26-15-17-29(18-16-26)33-22-28(21-32-33)27-13-9-24(10-14-27)20-31(4,5)6/h7-18,21-22H,19-20H2,1-6H3/i19D2,20D2
InChIKeyCTRMUCBISCQIOP-SKIVKWGGSA-N
XLogP8.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-methylphenyl)pyrazole;methanamine
CID 153378123
1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
CID 169026227
1-[4-(bromomethyl)phenyl]-4-phenylpyrazole
CID 107086143
2-[4-(1-phenylpyrazol-4-yl)phenyl]ethanamine
CID 82039913
1-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrazole
CID 107958448
1-[(4-tert-butylphenyl)methyl]-4-(1-phenylpyrazol-4-yl)pyrazole
CID 47012731
4-[4-(1-phenylpyrazol-4-yl)phenyl]butan-2-amine
CID 82541519
4-(4-bromophenyl)-1-(4-ethoxyphenyl)pyrazole
CID 107958445
2-methyl-2-[4-(1-phenylpyrazol-4-yl)phenyl]propanoic acid
CID 82039922
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782
2,4-dichloro-6-[4-(4-ethylphenyl)pyrazol-1-yl]-1,3,5-triazine
CID 89049574
2-[4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]phenyl]propan-2-ol
CID 166813592

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole?
The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole (CID 170539361) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole.
What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole?
The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole is [2H]C([2H])(c1ccc(-c2ccc(-n3cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)cn3)cc2)cc1)C(C)(C)C.
What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole?
The InChIKey is CTRMUCBISCQIOP-SKIVKWGGSA-N. The full InChI is InChI=1S/C31H36N2/c1-30(2,3)19-23-7-11-25(12-8-23)26-15-17-29(18-16-26)33-22-28(21-32-33)27-13-9-24(10-14-27)20-31(4,5)6/h7-18,21-22H,19-20H2,1-6H3/i19D2,20D2.
What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole?
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole has a molecular weight of 440.67 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole is sourced from PubChem (CID 170539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).