ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate

C10H16ClN3O2 — CID 19619970

IUPACethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(N)nn1C(C)CC
InChIInChI=1S/C10H16ClN3O2/c1-4-6(3)14-8(10(15)16-5-2)7(11)9(12)13-14/h6H,4-5H2,1-3H3,(H2,12,13)
InChIKeyDUVUYBTWJGKBEF-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.27
Rot. Bonds4

About ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate

ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate (PubChem CID 19619970) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
PubChem CID19619970
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Nameethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(N)nn1C(C)CC
InChIInChI=1S/C10H16ClN3O2/c1-4-6(3)14-8(10(15)16-5-2)7(11)9(12)13-14/h6H,4-5H2,1-3H3,(H2,12,13)
InChIKeyDUVUYBTWJGKBEF-UHFFFAOYSA-N
XLogP2.27
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
CID 19619969
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
CID 172748039
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
ethyl 1-[(2R)-butan-2-yl]imidazole-4-carboxylate
CID 166520574
ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate
CID 146377817
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate
CID 102808854
ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoate
CID 17024876
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate (CID 19619970) is ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(N)nn1C(C)CC.
What is the InChIKey of ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate?
The InChIKey is DUVUYBTWJGKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-4-6(3)14-8(10(15)16-5-2)7(11)9(12)13-14/h6H,4-5H2,1-3H3,(H2,12,13).
What are the key properties of ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate?
ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate has a molecular weight of 245.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate is sourced from PubChem (CID 19619970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).