3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole

C23H19BrN4S — CID 3008765

IUPAC3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C23H19BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-12,14,20,26H,13H2,1H3
InChIKeyBERAPBGIAVDEGK-UHFFFAOYSA-N
MW463.40 g/mol
LogP6.11
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole

3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole (PubChem CID 3008765) has the molecular formula C23H19BrN4S and a molecular weight of 463.40 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
PubChem CID3008765
Molecular FormulaC23H19BrN4S
Molecular Weight463.40 g/mol
Exact Mass462.05
IUPAC Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C23H19BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-12,14,20,26H,13H2,1H3
InChIKeyBERAPBGIAVDEGK-UHFFFAOYSA-N
XLogP6.11
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole (CID 3008765) is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole is Cc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The InChIKey is BERAPBGIAVDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-12,14,20,26H,13H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole has a molecular weight of 463.40 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).