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

C12H16N4O3 — CID 152531727

IUPACethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2COCC[C@H]2C#N)nc1N
InChIInChI=1S/C12H16N4O3/c1-2-19-12(17)9-6-16(15-11(9)14)10-7-18-4-3-8(10)5-13/h6,8,10H,2-4,7H2,1H3,(H2,14,15)/t8-,10+/m0/s1
InChIKeyYJQZZGHTOBTMTC-WCBMZHEXSA-N
MW264.28 g/mol
LogP0.74
Rot. Bonds3

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

ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate (PubChem CID 152531727) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
PubChem CID152531727
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nameethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2COCC[C@H]2C#N)nc1N
InChIInChI=1S/C12H16N4O3/c1-2-19-12(17)9-6-16(15-11(9)14)10-7-18-4-3-8(10)5-13/h6,8,10H,2-4,7H2,1H3,(H2,14,15)/t8-,10+/m0/s1
InChIKeyYJQZZGHTOBTMTC-WCBMZHEXSA-N
XLogP0.74
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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3-Amino-1-(3-cyanotetrahydro-2h-pyran-4-yl)-1h-pyrazole-4-carboxamide
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3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470821
3-Amino-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
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Ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate
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Ethyl 3-amino-1-butylpyrazole-4-carboxylate
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Ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate
CID 141184172

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate (CID 152531727) is ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn([C@@H]2COCC[C@H]2C#N)nc1N.
What is the InChIKey of ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The InChIKey is YJQZZGHTOBTMTC-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-19-12(17)9-6-16(15-11(9)14)10-7-18-4-3-8(10)5-13/h6,8,10H,2-4,7H2,1H3,(H2,14,15)/t8-,10+/m0/s1.
What are the key properties of ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 152531727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).