[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid

C38H38BCl2F3N10O7S — CID 158622709

IUPAC[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid
SMILESC.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3cccnc3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1.OB(O)c1cccnc1
InChIInChI=1S/C18H16ClN5O.C14H12ClF3N4O4S.C5H6BNO2.CH4/c19-13-4-1-5-14(9-13)21-18(25)24-8-6-16-15(11-24)17(23-22-16)12-3-2-7-20-10-12;15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18;8-6(9)5-2-1-3-7-4-5;/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23);1-3,6H,4-5,7H2,(H,19,23)(H,20,21);1-4,8-9H;1H4
InChIKeyHYEWWILAVGGRSU-UHFFFAOYSA-N
MW917.56 g/mol
LogP5.99
Rot. Bonds6

About [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid

[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid (PubChem CID 158622709) has the molecular formula C38H38BCl2F3N10O7S and a molecular weight of 917.56 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid
PubChem CID158622709
Molecular FormulaC38H38BCl2F3N10O7S
Molecular Weight917.56 g/mol
Exact Mass916.21
IUPAC Name[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid
SMILESC.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3cccnc3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1.OB(O)c1cccnc1
InChIInChI=1S/C18H16ClN5O.C14H12ClF3N4O4S.C5H6BNO2.CH4/c19-13-4-1-5-14(9-13)21-18(25)24-8-6-16-15(11-24)17(23-22-16)12-3-2-7-20-10-12;15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18;8-6(9)5-2-1-3-7-4-5;/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23);1-3,6H,4-5,7H2,(H,19,23)(H,20,21);1-4,8-9H;1H4
InChIKeyHYEWWILAVGGRSU-UHFFFAOYSA-N
XLogP5.99
TPSA231.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.56
LogP ≤ 55.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid?
The IUPAC name of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid (CID 158622709) is [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid.
What is the SMILES notation for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid?
The canonical SMILES for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid is C.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3cccnc3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1.OB(O)c1cccnc1.
What is the InChIKey of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid?
The InChIKey is HYEWWILAVGGRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O.C14H12ClF3N4O4S.C5H6BNO2.CH4/c19-13-4-1-5-14(9-13)21-18(25)24-8-6-16-15(11-24)17(23-22-16)12-3-2-7-20-10-12;15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18;8-6(9)5-2-1-3-7-4-5;/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23);1-3,6H,4-5,7H2,(H,19,23)(H,20,21);1-4,8-9H;1H4.
What are the key properties of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid?
[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid has a molecular weight of 917.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate;N-(3-chlorophenyl)-3-pyridin-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;pyridin-3-ylboronic acid is sourced from PubChem (CID 158622709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).