5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde

C15H17ClN2O — CID 55170656

IUPAC5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccccc1Cn1nc(C(C)C)c(C=O)c1Cl
InChIInChI=1S/C15H17ClN2O/c1-10(2)14-13(9-19)15(16)18(17-14)8-12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3
InChIKeyFSPJXIATOTVKST-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.83
Rot. Bonds4

About 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde

5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 55170656) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID55170656
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccccc1Cn1nc(C(C)C)c(C=O)c1Cl
InChIInChI=1S/C15H17ClN2O/c1-10(2)14-13(9-19)15(16)18(17-14)8-12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3
InChIKeyFSPJXIATOTVKST-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.83
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 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde (CID 55170656) is 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde is Cc1ccccc1Cn1nc(C(C)C)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is FSPJXIATOTVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-10(2)14-13(9-19)15(16)18(17-14)8-12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 276.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 55170656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).