ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate

C12H19N3O3 — CID 147653699

IUPACethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COCC[C@@H]2C)nc1N
InChIInChI=1S/C12H19N3O3/c1-3-18-12(16)9-6-15(14-11(9)13)10-7-17-5-4-8(10)2/h6,8,10H,3-5,7H2,1-2H3,(H2,13,14)/t8-,10-/m0/s1
InChIKeyGJZSEKUMXCNZHL-WPRPVWTQSA-N
MW253.30 g/mol
LogP1.24
Rot. Bonds3

About ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate

ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate (PubChem CID 147653699) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate
PubChem CID147653699
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COCC[C@@H]2C)nc1N
InChIInChI=1S/C12H19N3O3/c1-3-18-12(16)9-6-15(14-11(9)13)10-7-17-5-4-8(10)2/h6,8,10H,3-5,7H2,1-2H3,(H2,13,14)/t8-,10-/m0/s1
InChIKeyGJZSEKUMXCNZHL-WPRPVWTQSA-N
XLogP1.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate (CID 147653699) is ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn([C@H]2COCC[C@@H]2C)nc1N.
What is the InChIKey of ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate?
The InChIKey is GJZSEKUMXCNZHL-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-12(16)9-6-15(14-11(9)13)10-7-17-5-4-8(10)2/h6,8,10H,3-5,7H2,1-2H3,(H2,13,14)/t8-,10-/m0/s1.
What are the key properties of ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate?
ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 147653699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).