(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

C30H31N7O7S — CID 164537440

IUPAC(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(Oc2ccc(-n3nc4c(c3C(N)=O)NCC[C@H]4N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc2)c1
InChIInChI=1S/C30H31N7O7S/c1-43-22-5-4-6-23(19-22)44-21-11-9-20(10-12-21)36-29(30(31)38)28-27(33-36)25(13-14-32-28)34-15-17-35(18-16-34)45(41,42)26-8-3-2-7-24(26)37(39)40/h2-12,19,25,32H,13-18H2,1H3,(H2,31,38)/t25-/m1/s1
InChIKeyCISDHCMOSJYNGS-RUZDIDTESA-N
MW633.69 g/mol
LogP3.54
Rot. Bonds9

About (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537440) has the molecular formula C30H31N7O7S and a molecular weight of 633.69 g/mol. Its IUPAC name is (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537440
Molecular FormulaC30H31N7O7S
Molecular Weight633.69 g/mol
Exact Mass633.20
IUPAC Name(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(Oc2ccc(-n3nc4c(c3C(N)=O)NCC[C@H]4N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc2)c1
InChIInChI=1S/C30H31N7O7S/c1-43-22-5-4-6-23(19-22)44-21-11-9-20(10-12-21)36-29(30(31)38)28-27(33-36)25(13-14-32-28)34-15-17-35(18-16-34)45(41,42)26-8-3-2-7-24(26)37(39)40/h2-12,19,25,32H,13-18H2,1H3,(H2,31,38)/t25-/m1/s1
InChIKeyCISDHCMOSJYNGS-RUZDIDTESA-N
XLogP3.54
TPSA175.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537440) is (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is COc1cccc(Oc2ccc(-n3nc4c(c3C(N)=O)NCC[C@H]4N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc2)c1.
What is the InChIKey of (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is CISDHCMOSJYNGS-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N7O7S/c1-43-22-5-4-6-23(19-22)44-21-11-9-20(10-12-21)36-29(30(31)38)28-27(33-36)25(13-14-32-28)34-15-17-35(18-16-34)45(41,42)26-8-3-2-7-24(26)37(39)40/h2-12,19,25,32H,13-18H2,1H3,(H2,31,38)/t25-/m1/s1.
What are the key properties of (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 633.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-(3-methoxyphenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).