3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde

C15H14N4O — CID 90682842

IUPAC3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1cn(-c2c(C=O)c(C)nn2-c2ccccc2)cn1
InChIInChI=1S/C15H14N4O/c1-11-8-18(10-16-11)15-14(9-20)12(2)17-19(15)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeySMOQQTVNXWPDCY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.49
Rot. Bonds3

About 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde

3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 90682842) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID90682842
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1cn(-c2c(C=O)c(C)nn2-c2ccccc2)cn1
InChIInChI=1S/C15H14N4O/c1-11-8-18(10-16-11)15-14(9-20)12(2)17-19(15)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeySMOQQTVNXWPDCY-UHFFFAOYSA-N
XLogP2.49
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.49
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-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde (CID 90682842) is 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde is Cc1cn(-c2c(C=O)c(C)nn2-c2ccccc2)cn1.
What is the InChIKey of 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is SMOQQTVNXWPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-11-8-18(10-16-11)15-14(9-20)12(2)17-19(15)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde?
3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 90682842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).