5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C67H68Cl2N20O7 — CID 158907049

IUPAC5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CN1C(=O)/C=C/CN(C)C.N#CN1CC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.N#CN1CCC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C28H34N6O3.C20H18ClN7O2.C19H16ClN7O2/c1-19-11-14-21(18-33(19)24(35)10-7-17-32(2)3)34-27(29)25(28(30)36)26(31-34)20-12-15-23(16-13-20)37-22-8-5-4-6-9-22;21-13-3-6-16(25-9-13)30-15-4-1-12(2-5-15)18-17(20(24)29)19(23)28(26-18)14-7-8-27(10-14)11-22;20-12-3-6-15(24-7-12)29-14-4-1-11(2-5-14)17-16(19(23)28)18(22)27(25-17)13-8-26(9-13)10-21/h4-10,12-13,15-16,19,21H,11,14,17-18,29H2,1-3H3,(H2,30,36);1-6,9,14H,7-8,10,23H2,(H2,24,29);1-7,13H,8-9,22H2,(H2,23,28)/b10-7+;;
InChIKeyJGEBXGDKTQMXHS-WRQJSNHTSA-N
MW1336.32 g/mol
LogP8.90
Rot. Bonds18

About 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 158907049) has the molecular formula C67H68Cl2N20O7 and a molecular weight of 1336.32 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID158907049
Molecular FormulaC67H68Cl2N20O7
Molecular Weight1336.32 g/mol
Exact Mass1334.50
IUPAC Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CN1C(=O)/C=C/CN(C)C.N#CN1CC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.N#CN1CCC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C28H34N6O3.C20H18ClN7O2.C19H16ClN7O2/c1-19-11-14-21(18-33(19)24(35)10-7-17-32(2)3)34-27(29)25(28(30)36)26(31-34)20-12-15-23(16-13-20)37-22-8-5-4-6-9-22;21-13-3-6-16(25-9-13)30-15-4-1-12(2-5-15)18-17(20(24)29)19(23)28(26-18)14-7-8-27(10-14)11-22;20-12-3-6-15(24-7-12)29-14-4-1-11(2-5-14)17-16(19(23)28)18(22)27(25-17)13-8-26(9-13)10-21/h4-10,12-13,15-16,19,21H,11,14,17-18,29H2,1-3H3,(H2,30,36);1-6,9,14H,7-8,10,23H2,(H2,24,29);1-7,13H,8-9,22H2,(H2,23,28)/b10-7+;;
InChIKeyJGEBXGDKTQMXHS-WRQJSNHTSA-N
XLogP8.90
TPSA391.87 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.32
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 158907049) is 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CN1C(=O)/C=C/CN(C)C.N#CN1CC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.N#CN1CCC(n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is JGEBXGDKTQMXHS-WRQJSNHTSA-N. The full InChI is InChI=1S/C28H34N6O3.C20H18ClN7O2.C19H16ClN7O2/c1-19-11-14-21(18-33(19)24(35)10-7-17-32(2)3)34-27(29)25(28(30)36)26(31-34)20-12-15-23(16-13-20)37-22-8-5-4-6-9-22;21-13-3-6-16(25-9-13)30-15-4-1-12(2-5-15)18-17(20(24)29)19(23)28(26-18)14-7-8-27(10-14)11-22;20-12-3-6-15(24-7-12)29-14-4-1-11(2-5-14)17-16(19(23)28)18(22)27(25-17)13-8-26(9-13)10-21/h4-10,12-13,15-16,19,21H,11,14,17-18,29H2,1-3H3,(H2,30,36);1-6,9,14H,7-8,10,23H2,(H2,24,29);1-7,13H,8-9,22H2,(H2,23,28)/b10-7+;;.
What are the key properties of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 1336.32 g/mol, XLogP of 8.90, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanoazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-(1-cyanopyrrolidin-3-yl)pyrazole-4-carboxamide;5-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]-6-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158907049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).