3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate

C12H21N3O2 — CID 66227122

IUPAC3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(N)c1C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-15-10(9(13)8-14-15)11(16)17-7-6-12(2,3)4/h8H,5-7,13H2,1-4H3
InChIKeyHYPGSCJTOZBCRM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.08
Rot. Bonds4

About 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate

3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate (PubChem CID 66227122) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate
PubChem CID66227122
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(N)c1C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-15-10(9(13)8-14-15)11(16)17-7-6-12(2,3)4/h8H,5-7,13H2,1-4H3
InChIKeyHYPGSCJTOZBCRM-UHFFFAOYSA-N
XLogP2.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

S-methyl 4-amino-1-ethylpyrazole-5-carbothioate
CID 117219174
4-amino-1-ethyl-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 65356980
2-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]ethyl carbamate
CID 83202536
4-amino-N,1-diethyl-N-(1-methoxypropan-2-yl)pyrazole-5-carboxamide
CID 65357016
4-amino-1-ethyl-N-(1-hydroxy-4,4-dimethylpentan-3-yl)pyrazole-5-carboxamide
CID 106347925
octyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357273
2-propoxyethyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357465
4-amino-N-cyclopropyl-1-ethylpyrazole-5-carboxamide
CID 65356982
(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate
CID 65358638
4-amino-1-ethyl-N-(1H-pyrazol-4-yl)pyrazole-5-carboxamide
CID 65357048
N-(4-acetylphenyl)-4-amino-1-ethylpyrazole-5-carboxamide
CID 65357059
4-amino-N-cyclopropyl-N,1-diethylpyrazole-5-carboxamide
CID 65357045

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate (CID 66227122) is 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate is CCn1ncc(N)c1C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate?
The InChIKey is HYPGSCJTOZBCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-15-10(9(13)8-14-15)11(16)17-7-6-12(2,3)4/h8H,5-7,13H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate?
3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 66227122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).