(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone

C22H24N4O — CID 67171780

IUPAC(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone
SMILESO=C(c1ccc(-n2ncc3ccccc32)cc1)C1CCCN1[C@H]1CCNC1
InChIInChI=1S/C22H24N4O/c27-22(21-6-3-13-25(21)19-11-12-23-15-19)16-7-9-18(10-8-16)26-20-5-2-1-4-17(20)14-24-26/h1-2,4-5,7-10,14,19,21,23H,3,6,11-13,15H2/t19-,21?/m0/s1
InChIKeyKQNFBPYMYOWSPQ-ZQRQZVKFSA-N
MW360.46 g/mol
LogP3.03
Rot. Bonds4

About (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone

(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone (PubChem CID 67171780) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone
PubChem CID67171780
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone
SMILESO=C(c1ccc(-n2ncc3ccccc32)cc1)C1CCCN1[C@H]1CCNC1
InChIInChI=1S/C22H24N4O/c27-22(21-6-3-13-25(21)19-11-12-23-15-19)16-7-9-18(10-8-16)26-20-5-2-1-4-17(20)14-24-26/h1-2,4-5,7-10,14,19,21,23H,3,6,11-13,15H2/t19-,21?/m0/s1
InChIKeyKQNFBPYMYOWSPQ-ZQRQZVKFSA-N
XLogP3.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone (CID 67171780) is (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone is O=C(c1ccc(-n2ncc3ccccc32)cc1)C1CCCN1[C@H]1CCNC1.
What is the InChIKey of (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone?
The InChIKey is KQNFBPYMYOWSPQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(21-6-3-13-25(21)19-11-12-23-15-19)16-7-9-18(10-8-16)26-20-5-2-1-4-17(20)14-24-26/h1-2,4-5,7-10,14,19,21,23H,3,6,11-13,15H2/t19-,21?/m0/s1.
What are the key properties of (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone?
(4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone has a molecular weight of 360.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-indazol-1-ylphenyl)-[1-[(3S)-pyrrolidin-3-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 67171780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).