ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate

C13H21N3O2 — CID 176891681

IUPACethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h8-10,12H,2-7,14H2,1H3
InChIKeyMPGXYCVZSNDZHI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate

ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate (PubChem CID 176891681) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate
PubChem CID176891681
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h8-10,12H,2-7,14H2,1H3
InChIKeyMPGXYCVZSNDZHI-UHFFFAOYSA-N
XLogP2.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate (CID 176891681) is ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate is CCOC(=O)CC1CCC(n2cc(N)cn2)CC1.
What is the InChIKey of ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate?
The InChIKey is MPGXYCVZSNDZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h8-10,12H,2-7,14H2,1H3.
What are the key properties of ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate?
ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-aminopyrazol-1-yl)cyclohexyl]acetate is sourced from PubChem (CID 176891681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).