(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone

C21H28N4O — CID 95126660

IUPAC(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESCN1CCCn2nc(C(=O)N3CCC[C@@H]3CCc3ccccc3)cc2C1
InChIInChI=1S/C21H28N4O/c1-23-12-6-14-25-19(16-23)15-20(22-25)21(26)24-13-5-9-18(24)11-10-17-7-3-2-4-8-17/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3/t18-/m1/s1
InChIKeySHUTUJMACUPLEG-GOSISDBHSA-N
MW352.48 g/mol
LogP2.96
Rot. Bonds4

About (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone

(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone (PubChem CID 95126660) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
PubChem CID95126660
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESCN1CCCn2nc(C(=O)N3CCC[C@@H]3CCc3ccccc3)cc2C1
InChIInChI=1S/C21H28N4O/c1-23-12-6-14-25-19(16-23)15-20(22-25)21(26)24-13-5-9-18(24)11-10-17-7-3-2-4-8-17/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3/t18-/m1/s1
InChIKeySHUTUJMACUPLEG-GOSISDBHSA-N
XLogP2.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
[2-(2-phenylethyl)piperidin-1-yl]-pyridazin-3-ylmethanone
CID 70764538
1-methyl-4-[(2S)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94616102
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97119632
[1-(2-fluorophenyl)pyrazol-3-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877287
methyl 6-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylate
CID 87046966
N-[4-[(2R)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94671551
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 95228190
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 136578028
3H-benzimidazol-5-yl-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 47066259

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone (CID 95126660) is (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone is CN1CCCn2nc(C(=O)N3CCC[C@@H]3CCc3ccccc3)cc2C1.
What is the InChIKey of (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SHUTUJMACUPLEG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-23-12-6-14-25-19(16-23)15-20(22-25)21(26)24-13-5-9-18(24)11-10-17-7-3-2-4-8-17/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3/t18-/m1/s1.
What are the key properties of (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95126660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).