ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate

C14H21ClN2O2 — CID 102639020

IUPACethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1c(Cl)c(CC)nn1C)C(=O)OCC
InChIInChI=1S/C14H21ClN2O2/c1-6-10-12(15)11(17(5)16-10)9-14(4,7-2)13(18)19-8-3/h7H,2,6,8-9H2,1,3-5H3
InChIKeyARYAHUNFTMHYNO-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate

ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate (PubChem CID 102639020) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate
PubChem CID102639020
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1c(Cl)c(CC)nn1C)C(=O)OCC
InChIInChI=1S/C14H21ClN2O2/c1-6-10-12(15)11(17(5)16-10)9-14(4,7-2)13(18)19-8-3/h7H,2,6,8-9H2,1,3-5H3
InChIKeyARYAHUNFTMHYNO-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate (CID 102639020) is ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate is C=CC(C)(Cc1c(Cl)c(CC)nn1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate?
The InChIKey is ARYAHUNFTMHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-6-10-12(15)11(17(5)16-10)9-14(4,7-2)13(18)19-8-3/h7H,2,6,8-9H2,1,3-5H3.
What are the key properties of ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate?
ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate has a molecular weight of 284.79 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate is sourced from PubChem (CID 102639020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).