1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C21H26N4O2 — CID 95146955

IUPAC1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(C(=O)N3CCC[C@H]3c3ccccc3C)cc2C1
InChIInChI=1S/C21H26N4O2/c1-15-7-3-4-8-18(15)20-9-5-11-24(20)21(27)19-13-17-14-23(16(2)26)10-6-12-25(17)22-19/h3-4,7-8,13,20H,5-6,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyGCOSZIPQXXDSJX-FQEVSTJZSA-N
MW366.47 g/mol
LogP2.92
Rot. Bonds2

About 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 95146955) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID95146955
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(C(=O)N3CCC[C@H]3c3ccccc3C)cc2C1
InChIInChI=1S/C21H26N4O2/c1-15-7-3-4-8-18(15)20-9-5-11-24(20)21(27)19-13-17-14-23(16(2)26)10-6-12-25(17)22-19/h3-4,7-8,13,20H,5-6,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyGCOSZIPQXXDSJX-FQEVSTJZSA-N
XLogP2.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 95122769
1-[2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 95147098
1-[2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 95147099
1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357
2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055195
[2-(2-methylphenyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 55142862
(2,4-dihydroxyphenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 15942101
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 25058141
4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119180829
[2-(2-methylphenyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 54876822
N-[3-acetamido-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 47067221
[2-(2-methoxyphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone
CID 50983477

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 95146955) is 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(C(=O)N3CCC[C@H]3c3ccccc3C)cc2C1.
What is the InChIKey of 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is GCOSZIPQXXDSJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-7-3-4-8-18(15)20-9-5-11-24(20)21(27)19-13-17-14-23(16(2)26)10-6-12-25(17)22-19/h3-4,7-8,13,20H,5-6,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 95146955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).