ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate

C14H22ClN3O2 — CID 79638065

IUPACethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C14H22ClN3O2/c1-4-20-13(19)14(16-3)7-5-6-11(8-14)18-9-12(15)10(2)17-18/h9,11,16H,4-8H2,1-3H3
InChIKeyYDHLPKILTXUIAS-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate

ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79638065) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79638065
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Nameethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C14H22ClN3O2/c1-4-20-13(19)14(16-3)7-5-6-11(8-14)18-9-12(15)10(2)17-18/h9,11,16H,4-8H2,1-3H3
InChIKeyYDHLPKILTXUIAS-UHFFFAOYSA-N
XLogP2.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate (CID 79638065) is ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(n2cc(Cl)c(C)n2)C1.
What is the InChIKey of ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is YDHLPKILTXUIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-4-20-13(19)14(16-3)7-5-6-11(8-14)18-9-12(15)10(2)17-18/h9,11,16H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate?
ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79638065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).