2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid

C11H15ClN4O5 — CID 91772656

IUPAC2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESNc1n[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c1Cl
InChIInChI=1S/C11H15ClN4O5/c12-8-9(15-16-10(8)13)11(19)14-5-1-2-20-3-6(5)21-4-7(17)18/h5-6H,1-4H2,(H,14,19)(H,17,18)(H3,13,15,16)/t5-,6-/m1/s1
InChIKeyUBGHGDBPHFWILA-PHDIDXHHSA-N
MW318.72 g/mol
LogP-0.37
Rot. Bonds5

About 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid (PubChem CID 91772656) has the molecular formula C11H15ClN4O5 and a molecular weight of 318.72 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
PubChem CID91772656
Molecular FormulaC11H15ClN4O5
Molecular Weight318.72 g/mol
Exact Mass318.07
IUPAC Name2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESNc1n[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c1Cl
InChIInChI=1S/C11H15ClN4O5/c12-8-9(15-16-10(8)13)11(19)14-5-1-2-20-3-6(5)21-4-7(17)18/h5-6H,1-4H2,(H,14,19)(H,17,18)(H3,13,15,16)/t5-,6-/m1/s1
InChIKeyUBGHGDBPHFWILA-PHDIDXHHSA-N
XLogP-0.37
TPSA139.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid (CID 91772656) is 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid is Nc1n[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The InChIKey is UBGHGDBPHFWILA-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H15ClN4O5/c12-8-9(15-16-10(8)13)11(19)14-5-1-2-20-3-6(5)21-4-7(17)18/h5-6H,1-4H2,(H,14,19)(H,17,18)(H3,13,15,16)/t5-,6-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid has a molecular weight of 318.72 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).