1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde

C17H19BrN2O — CID 63566267

IUPAC1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Br)nc1C1CCCCC1
InChIInChI=1S/C17H19BrN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyUTLCEWHYDYYVSG-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.55
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde

1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde (PubChem CID 63566267) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
PubChem CID63566267
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Br)nc1C1CCCCC1
InChIInChI=1S/C17H19BrN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyUTLCEWHYDYYVSG-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde (CID 63566267) is 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2Br)nc1C1CCCCC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The InChIKey is UTLCEWHYDYYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde has a molecular weight of 347.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63566267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).