1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole

C21H23BrN2 — CID 135344077

IUPAC1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C21H23BrN2/c1-14(2)19-9-6-10-20(15(3)4)21(19)16-12-23-24(13-16)18-8-5-7-17(22)11-18/h5-15H,1-4H3
InChIKeyNBWFYMYQOLUMOE-UHFFFAOYSA-N
MW383.33 g/mol
LogP6.55
Rot. Bonds4

About 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole

1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole (PubChem CID 135344077) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
PubChem CID135344077
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC Name1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C21H23BrN2/c1-14(2)19-9-6-10-20(15(3)4)21(19)16-12-23-24(13-16)18-8-5-7-17(22)11-18/h5-15H,1-4H3
InChIKeyNBWFYMYQOLUMOE-UHFFFAOYSA-N
XLogP6.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole (CID 135344077) is 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole?
The InChIKey is NBWFYMYQOLUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2/c1-14(2)19-9-6-10-20(15(3)4)21(19)16-12-23-24(13-16)18-8-5-7-17(22)11-18/h5-15H,1-4H3.
What are the key properties of 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole?
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole has a molecular weight of 383.33 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 135344077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).