methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate

C13H21N3O2 — CID 165486036

IUPACmethyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)c(C2CCCCC2)c1N
InChIInChI=1S/C13H21N3O2/c1-3-16-12(14)10(9-7-5-4-6-8-9)11(15-16)13(17)18-2/h9H,3-8,14H2,1-2H3
InChIKeyFVNUQNKSQDVLJL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.32
Rot. Bonds3

About methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate

methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate (PubChem CID 165486036) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
PubChem CID165486036
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)c(C2CCCCC2)c1N
InChIInChI=1S/C13H21N3O2/c1-3-16-12(14)10(9-7-5-4-6-8-9)11(15-16)13(17)18-2/h9H,3-8,14H2,1-2H3
InChIKeyFVNUQNKSQDVLJL-UHFFFAOYSA-N
XLogP2.32
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate (CID 165486036) is methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate is CCn1nc(C(=O)OC)c(C2CCCCC2)c1N.
What is the InChIKey of methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate?
The InChIKey is FVNUQNKSQDVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-16-12(14)10(9-7-5-4-6-8-9)11(15-16)13(17)18-2/h9H,3-8,14H2,1-2H3.
What are the key properties of methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate?
methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 165486036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).