ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate

C16H23ClN2O3 — CID 166848608

IUPACethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2CCCCCC2)c(Cl)c1CC=O
InChIInChI=1S/C16H23ClN2O3/c1-2-22-16(21)14-13(9-10-20)15(17)19(18-14)11-12-7-5-3-4-6-8-12/h10,12H,2-9,11H2,1H3
InChIKeyWAUCKFHJUFGTNW-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.42
Rot. Bonds6

About ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate

ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate (PubChem CID 166848608) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate
PubChem CID166848608
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nameethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2CCCCCC2)c(Cl)c1CC=O
InChIInChI=1S/C16H23ClN2O3/c1-2-22-16(21)14-13(9-10-20)15(17)19(18-14)11-12-7-5-3-4-6-8-12/h10,12H,2-9,11H2,1H3
InChIKeyWAUCKFHJUFGTNW-UHFFFAOYSA-N
XLogP3.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.42
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-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate (CID 166848608) is ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC2CCCCCC2)c(Cl)c1CC=O.
What is the InChIKey of ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate?
The InChIKey is WAUCKFHJUFGTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-2-22-16(21)14-13(9-10-20)15(17)19(18-14)11-12-7-5-3-4-6-8-12/h10,12H,2-9,11H2,1H3.
What are the key properties of ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate?
ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-(cycloheptylmethyl)-4-(2-oxoethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166848608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).