1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C15H16N6O2 — CID 154746629

IUPAC1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H16N6O2/c1-23-13-8-21(7-10(13)12-6-16-20-18-12)15(22)14-9-4-2-3-5-11(9)17-19-14/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,16,18,20)/t10-,13+/m0/s1
InChIKeyKGGBYXWGKIDNBS-GXFFZTMASA-N
MW312.33 g/mol
LogP0.94
Rot. Bonds3

About 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 154746629) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID154746629
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H16N6O2/c1-23-13-8-21(7-10(13)12-6-16-20-18-12)15(22)14-9-4-2-3-5-11(9)17-19-14/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,16,18,20)/t10-,13+/m0/s1
InChIKeyKGGBYXWGKIDNBS-GXFFZTMASA-N
XLogP0.94
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 120746009
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 110203400
(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
1H-indazol-3-yl-[4-(2-methoxyethoxy)piperidin-1-yl]methanone
CID 91918253
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
CID 47340273
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 167968870
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 167853433
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386
[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 136587995

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 154746629) is 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CO[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KGGBYXWGKIDNBS-GXFFZTMASA-N. The full InChI is InChI=1S/C15H16N6O2/c1-23-13-8-21(7-10(13)12-6-16-20-18-12)15(22)14-9-4-2-3-5-11(9)17-19-14/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,16,18,20)/t10-,13+/m0/s1.
What are the key properties of 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 312.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154746629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).