(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C22H27N5O3 — CID 118401313

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H27N5O3/c1-14(16-9-22(28)23-10-16)30-21-8-15(7-20-19(21)13-26(2)25-20)17-11-24-27(12-17)18-3-5-29-6-4-18/h7-8,11-14,16,18H,3-6,9-10H2,1-2H3,(H,23,28)/t14-,16-/m1/s1
InChIKeyVJCGVSJYRUABTA-GDBMZVCRSA-N
MW409.49 g/mol
LogP2.69
Rot. Bonds5

About (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401313) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401313
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H27N5O3/c1-14(16-9-22(28)23-10-16)30-21-8-15(7-20-19(21)13-26(2)25-20)17-11-24-27(12-17)18-3-5-29-6-4-18/h7-8,11-14,16,18H,3-6,9-10H2,1-2H3,(H,23,28)/t14-,16-/m1/s1
InChIKeyVJCGVSJYRUABTA-GDBMZVCRSA-N
XLogP2.69
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401313) is (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is VJCGVSJYRUABTA-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14(16-9-22(28)23-10-16)30-21-8-15(7-20-19(21)13-26(2)25-20)17-11-24-27(12-17)18-3-5-29-6-4-18/h7-8,11-14,16,18H,3-6,9-10H2,1-2H3,(H,23,28)/t14-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).