ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate

C13H22ClN3O2 — CID 64707722

IUPACethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)n1nc(C)c(Cl)c1C
InChIInChI=1S/C13H22ClN3O2/c1-6-19-12(18)13(5,15)7-8(2)17-10(4)11(14)9(3)16-17/h8H,6-7,15H2,1-5H3
InChIKeyXKCYQQRSEAPACG-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate

ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate (PubChem CID 64707722) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
PubChem CID64707722
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Nameethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)n1nc(C)c(Cl)c1C
InChIInChI=1S/C13H22ClN3O2/c1-6-19-12(18)13(5,15)7-8(2)17-10(4)11(14)9(3)16-17/h8H,6-7,15H2,1-5H3
InChIKeyXKCYQQRSEAPACG-UHFFFAOYSA-N
XLogP2.38
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate
CID 81297481
2-amino-2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)pentanamide
CID 64705465
ethyl 2-amino-4-(4-chloropyrazol-1-yl)-2-methylpentanoate
CID 64705267
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64708762
ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoate
CID 17024876
4-(4-chloro-3,5-dimethylpyrazol-1-yl)pentan-2-one
CID 64696503
ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
CID 62129212
ethyl 2-amino-2-methyl-4-(2-propan-2-ylimidazol-1-yl)pentanoate
CID 64704252
ethyl 2-amino-4-(4-ethoxypiperidin-1-yl)-2-methylpentanoate
CID 64711971
ethyl 2-amino-3-(4,5-dimethylimidazol-1-yl)-2-methylpropanoate
CID 62351128
1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanol
CID 70566742
ethyl 2-amino-2-methyl-4-propan-2-ylsulfanylpentanoate
CID 64712073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The IUPAC name of ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate (CID 64707722) is ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The canonical SMILES for ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate is CCOC(=O)C(C)(N)CC(C)n1nc(C)c(Cl)c1C.
What is the InChIKey of ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The InChIKey is XKCYQQRSEAPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-6-19-12(18)13(5,15)7-8(2)17-10(4)11(14)9(3)16-17/h8H,6-7,15H2,1-5H3.
What are the key properties of ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate has a molecular weight of 287.79 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate is sourced from PubChem (CID 64707722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).