methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate

C16H19N3O6 — CID 23256680

IUPACmethyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C[C@@H]1CN=N[C@@]1(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19N3O6/c1-23-13(20)8-12-9-17-19-16(12,14(21)24-2)18-15(22)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-,16-/m1/s1
InChIKeyBUANOLFKOWSRAR-MLGOLLRUSA-N
MW349.34 g/mol
LogP1.43
Rot. Bonds6

About methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate

methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 23256680) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
PubChem CID23256680
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Namemethyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C[C@@H]1CN=N[C@@]1(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19N3O6/c1-23-13(20)8-12-9-17-19-16(12,14(21)24-2)18-15(22)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-,16-/m1/s1
InChIKeyBUANOLFKOWSRAR-MLGOLLRUSA-N
XLogP1.43
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (CID 23256680) is methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate is COC(=O)C[C@@H]1CN=N[C@@]1(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is BUANOLFKOWSRAR-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-23-13(20)8-12-9-17-19-16(12,14(21)24-2)18-15(22)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-,16-/m1/s1.
What are the key properties of methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 23256680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).