ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

C32H34N6O7S — CID 164537712

IUPACethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(C)c3)cc1)[C@@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C32H34N6O7S/c1-3-44-32(39)31-30-29(34-37(31)23-11-13-24(14-12-23)45-25-8-6-7-22(2)21-25)27(15-16-33-30)35-17-19-36(20-18-35)46(42,43)28-10-5-4-9-26(28)38(40)41/h4-14,21,27,33H,3,15-20H2,1-2H3/t27-/m0/s1
InChIKeyKGKBIUOMEMYQPO-MHZLTWQESA-N
MW646.73 g/mol
LogP4.92
Rot. Bonds9

About ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 164537712) has the molecular formula C32H34N6O7S and a molecular weight of 646.73 g/mol. Its IUPAC name is ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID164537712
Molecular FormulaC32H34N6O7S
Molecular Weight646.73 g/mol
Exact Mass646.22
IUPAC Nameethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(C)c3)cc1)[C@@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C32H34N6O7S/c1-3-44-32(39)31-30-29(34-37(31)23-11-13-24(14-12-23)45-25-8-6-7-22(2)21-25)27(15-16-33-30)35-17-19-36(20-18-35)46(42,43)28-10-5-4-9-26(28)38(40)41/h4-14,21,27,33H,3,15-20H2,1-2H3/t27-/m0/s1
InChIKeyKGKBIUOMEMYQPO-MHZLTWQESA-N
XLogP4.92
TPSA149.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 164537712) is ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(C)c3)cc1)[C@@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is KGKBIUOMEMYQPO-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34N6O7S/c1-3-44-32(39)31-30-29(34-37(31)23-11-13-24(14-12-23)45-25-8-6-7-22(2)21-25)27(15-16-33-30)35-17-19-36(20-18-35)46(42,43)28-10-5-4-9-26(28)38(40)41/h4-14,21,27,33H,3,15-20H2,1-2H3/t27-/m0/s1.
What are the key properties of ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 646.73 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-2-[4-(3-methylphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 164537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).