1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde

C16H13BrN2OS — CID 63992446

IUPAC1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCc1ccsc1-c1nn(Cc2cccc(Br)c2)cc1C=O
InChIInChI=1S/C16H13BrN2OS/c1-11-5-6-21-16(11)15-13(10-20)9-19(18-15)8-12-3-2-4-14(17)7-12/h2-7,9-10H,8H2,1H3
InChIKeyZVSKVDVNDKCKEG-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.54
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde

1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 63992446) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID63992446
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCc1ccsc1-c1nn(Cc2cccc(Br)c2)cc1C=O
InChIInChI=1S/C16H13BrN2OS/c1-11-5-6-21-16(11)15-13(10-20)9-19(18-15)8-12-3-2-4-14(17)7-12/h2-7,9-10H,8H2,1H3
InChIKeyZVSKVDVNDKCKEG-UHFFFAOYSA-N
XLogP4.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde (CID 63992446) is 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde is Cc1ccsc1-c1nn(Cc2cccc(Br)c2)cc1C=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is ZVSKVDVNDKCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-11-5-6-21-16(11)15-13(10-20)9-19(18-15)8-12-3-2-4-14(17)7-12/h2-7,9-10H,8H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 361.26 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63992446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).