3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde

C24H19BrN4OS — CID 3008763

IUPAC3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCc1ccc(C2=NN(C=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C24H19BrN4OS/c1-16-7-9-17(10-8-16)20-13-21(29(15-30)26-20)19-14-28(18-5-3-2-4-6-18)27-24(19)22-11-12-23(25)31-22/h2-12,14-15,21H,13H2,1H3
InChIKeyXSUZEFNHJIUNEN-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.98
Rot. Bonds5

About 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde

3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 3008763) has the molecular formula C24H19BrN4OS and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID3008763
Molecular FormulaC24H19BrN4OS
Molecular Weight491.41 g/mol
Exact Mass490.05
IUPAC Name3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCc1ccc(C2=NN(C=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C24H19BrN4OS/c1-16-7-9-17(10-8-16)20-13-21(29(15-30)26-20)19-14-28(18-5-3-2-4-6-18)27-24(19)22-11-12-23(25)31-22/h2-12,14-15,21H,13H2,1H3
InChIKeyXSUZEFNHJIUNEN-UHFFFAOYSA-N
XLogP5.98
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 3008763) is 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde is Cc1ccc(C2=NN(C=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is XSUZEFNHJIUNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4OS/c1-16-7-9-17(10-8-16)20-13-21(29(15-30)26-20)19-14-28(18-5-3-2-4-6-18)27-24(19)22-11-12-23(25)31-22/h2-12,14-15,21H,13H2,1H3.
What are the key properties of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 491.41 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 3008763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).