ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate

C13H23N3O2 — CID 81497571

IUPACethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C(C)N)C(C)(C)C)c1
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)10-7-15-16(8-10)11(9(2)14)13(3,4)5/h7-9,11H,6,14H2,1-5H3
InChIKeyJBSDUYCWVKIHIB-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.99
Rot. Bonds4

About ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate

ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate (PubChem CID 81497571) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
PubChem CID81497571
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C(C)N)C(C)(C)C)c1
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)10-7-15-16(8-10)11(9(2)14)13(3,4)5/h7-9,11H,6,14H2,1-5H3
InChIKeyJBSDUYCWVKIHIB-UHFFFAOYSA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 81498416
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ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
CID 81494607
ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
CID 175490496
ethyl 1-[2-amino-1-(4-methylphenyl)ethyl]pyrazole-4-carboxylate
CID 81498506
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 169109329
ethyl 1-[1-(cyclohexylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylate
CID 81495464
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate
CID 81496774

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate (CID 81497571) is ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C(C)N)C(C)(C)C)c1.
What is the InChIKey of ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate?
The InChIKey is JBSDUYCWVKIHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-12(17)10-7-15-16(8-10)11(9(2)14)13(3,4)5/h7-9,11H,6,14H2,1-5H3.
What are the key properties of ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate?
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 81497571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).