3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C12H13ClN4O — CID 43531868

IUPAC3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O/c1-12(2,3)9-8(7-18)10(13)17(16-9)11-14-5-4-6-15-11/h4-7H,1-3H3
InChIKeyZFPKUTRWFWQVCC-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.43
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 43531868) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID43531868
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O/c1-12(2,3)9-8(7-18)10(13)17(16-9)11-14-5-4-6-15-11/h4-7H,1-3H3
InChIKeyZFPKUTRWFWQVCC-UHFFFAOYSA-N
XLogP2.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.43
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-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 43531868) is 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is CC(C)(C)c1nn(-c2ncccn2)c(Cl)c1C=O.
What is the InChIKey of 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is ZFPKUTRWFWQVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-12(2,3)9-8(7-18)10(13)17(16-9)11-14-5-4-6-15-11/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 264.72 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43531868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).