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

C22H23N3O6 — CID 7232515

IUPACbenzyl (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)OCc1ccccc1
InChIInChI=1S/C22H23N3O6/c1-29-19(26)12-18-13-23-25-22(18,20(27)30-14-16-8-4-2-5-9-16)24-21(28)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,24,28)/t18-,22-/m1/s1
InChIKeyFFNWZUULGQZUMN-XMSQKQJNSA-N
MW425.44 g/mol
LogP3.00
Rot. Bonds8

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

benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 7232515) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
PubChem CID7232515
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namebenzyl (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)OCc1ccccc1
InChIInChI=1S/C22H23N3O6/c1-29-19(26)12-18-13-23-25-22(18,20(27)30-14-16-8-4-2-5-9-16)24-21(28)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,24,28)/t18-,22-/m1/s1
InChIKeyFFNWZUULGQZUMN-XMSQKQJNSA-N
XLogP3.00
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.00
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 benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (CID 7232515) is benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for benzyl (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)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is FFNWZUULGQZUMN-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-29-19(26)12-18-13-23-25-22(18,20(27)30-14-16-8-4-2-5-9-16)24-21(28)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,24,28)/t18-,22-/m1/s1.
What are the key properties of benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R)-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 7232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).