1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone

C48H50N10O2 — CID 159332804

IUPAC1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1
InChIInChI=1S/2C24H25N5O/c2*1-17-9-19(15-28(17)24(30)10-18-5-3-2-4-6-18)16-29-23-8-7-20(11-21(23)14-27-29)22-12-25-26-13-22/h2*2-8,11-14,17,19H,9-10,15-16H2,1H3,(H,25,26)/t2*17-,19?/m10/s1
InChIKeyLFDWUIIMQDCDMU-VPMRJWGASA-N
MW799.00 g/mol
LogP7.81
Rot. Bonds10

About 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone

1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 159332804) has the molecular formula C48H50N10O2 and a molecular weight of 799.00 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID159332804
Molecular FormulaC48H50N10O2
Molecular Weight799.00 g/mol
Exact Mass798.41
IUPAC Name1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1
InChIInChI=1S/2C24H25N5O/c2*1-17-9-19(15-28(17)24(30)10-18-5-3-2-4-6-18)16-29-23-8-7-20(11-21(23)14-27-29)22-12-25-26-13-22/h2*2-8,11-14,17,19H,9-10,15-16H2,1H3,(H,25,26)/t2*17-,19?/m10/s1
InChIKeyLFDWUIIMQDCDMU-VPMRJWGASA-N
XLogP7.81
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone (CID 159332804) is 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone is C[C@@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is LFDWUIIMQDCDMU-VPMRJWGASA-N. The full InChI is InChI=1S/2C24H25N5O/c2*1-17-9-19(15-28(17)24(30)10-18-5-3-2-4-6-18)16-29-23-8-7-20(11-21(23)14-27-29)22-12-25-26-13-22/h2*2-8,11-14,17,19H,9-10,15-16H2,1H3,(H,25,26)/t2*17-,19?/m10/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 799.00 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 159332804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).