(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one

C22H29N5O2 — CID 126681022

IUPAC(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C
InChIInChI=1S/C22H29N5O2/c1-13-21-18(25-26(13)6)7-15(17-11-24-27(12-17)22(3,4)5)8-19(21)29-14(2)16-9-20(28)23-10-16/h7-8,11-12,14,16H,9-10H2,1-6H3,(H,23,28)/t14-,16-/m1/s1
InChIKeyOZOQNJMFLKLLKL-GDBMZVCRSA-N
MW395.51 g/mol
LogP3.40
Rot. Bonds4

About (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 126681022) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID126681022
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C
InChIInChI=1S/C22H29N5O2/c1-13-21-18(25-26(13)6)7-15(17-11-24-27(12-17)22(3,4)5)8-19(21)29-14(2)16-9-20(28)23-10-16/h7-8,11-12,14,16H,9-10H2,1-6H3,(H,23,28)/t14-,16-/m1/s1
InChIKeyOZOQNJMFLKLLKL-GDBMZVCRSA-N
XLogP3.40
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 126681022) is (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one is Cc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C.
What is the InChIKey of (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is OZOQNJMFLKLLKL-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-13-21-18(25-26(13)6)7-15(17-11-24-27(12-17)22(3,4)5)8-19(21)29-14(2)16-9-20(28)23-10-16/h7-8,11-12,14,16H,9-10H2,1-6H3,(H,23,28)/t14-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 395.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 126681022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).