5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C11H11ClN4O — CID 43531865

IUPAC5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCCCc1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C11H11ClN4O/c1-2-4-9-8(7-17)10(12)16(15-9)11-13-5-3-6-14-11/h3,5-7H,2,4H2,1H3
InChIKeyVUWXKEQWUWNIEX-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.08
Rot. Bonds4

About 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 43531865) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID43531865
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCCCc1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C11H11ClN4O/c1-2-4-9-8(7-17)10(12)16(15-9)11-13-5-3-6-14-11/h3,5-7H,2,4H2,1H3
InChIKeyVUWXKEQWUWNIEX-UHFFFAOYSA-N
XLogP2.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.08
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 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 43531865) is 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is CCCc1nn(-c2ncccn2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is VUWXKEQWUWNIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-2-4-9-8(7-17)10(12)16(15-9)11-13-5-3-6-14-11/h3,5-7H,2,4H2,1H3.
What are the key properties of 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43531865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).