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

C12H16N4O3 — CID 149370303

IUPACethyl 3-amino-1-[(3R,4S)-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+/m1/s1
InChIKeyYJQZZGHTOBTMTC-SCZZXKLOSA-N
MW264.28 g/mol
LogP0.74
Rot. Bonds3

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

ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate (PubChem CID 149370303) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
PubChem CID149370303
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nameethyl 3-amino-1-[(3R,4S)-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+/m1/s1
InChIKeyYJQZZGHTOBTMTC-SCZZXKLOSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate (CID 149370303) is ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[(3R,4S)-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-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
The InChIKey is YJQZZGHTOBTMTC-SCZZXKLOSA-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+/m1/s1.
What are the key properties of ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate?
ethyl 3-amino-1-[(3R,4S)-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-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 149370303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).