3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde

C15H22N4O — CID 61385463

IUPAC3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cn(C(C)(C)C)nc2C)n1
InChIInChI=1S/C15H22N4O/c1-6-7-18-8-12(10-20)14(17-18)13-9-19(15(3,4)5)16-11(13)2/h8-10H,6-7H2,1-5H3
InChIKeyQEARAWDELLDQKR-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.03
Rot. Bonds4

About 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde

3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 61385463) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
PubChem CID61385463
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cn(C(C)(C)C)nc2C)n1
InChIInChI=1S/C15H22N4O/c1-6-7-18-8-12(10-20)14(17-18)13-9-19(15(3,4)5)16-11(13)2/h8-10H,6-7H2,1-5H3
InChIKeyQEARAWDELLDQKR-UHFFFAOYSA-N
XLogP3.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.03
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-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde (CID 61385463) is 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2cn(C(C)(C)C)nc2C)n1.
What is the InChIKey of 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is QEARAWDELLDQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-6-7-18-8-12(10-20)14(17-18)13-9-19(15(3,4)5)16-11(13)2/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde?
3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 274.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61385463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).