ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate

C10H13ClN2O3 — CID 58907109

IUPACethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c(Cl)c1C=O
InChIInChI=1S/C10H13ClN2O3/c1-4-16-10(15)8-7(5-14)9(11)13(12-8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyYTWZRWYHZOYHER-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.11
Rot. Bonds4

About ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate

ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 58907109) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate
PubChem CID58907109
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Nameethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c(Cl)c1C=O
InChIInChI=1S/C10H13ClN2O3/c1-4-16-10(15)8-7(5-14)9(11)13(12-8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyYTWZRWYHZOYHER-UHFFFAOYSA-N
XLogP2.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.11
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 ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate (CID 58907109) is ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)C)c(Cl)c1C=O.
What is the InChIKey of ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is YTWZRWYHZOYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-4-16-10(15)8-7(5-14)9(11)13(12-8)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate?
ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 244.68 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 58907109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).