[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone

C21H23N5O — CID 50969950

IUPAC[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C21H23N5O/c1-17-16-22-9-7-20(17)24-10-4-11-25(14-13-24)21(27)18-5-2-6-19(15-18)26-12-3-8-23-26/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3
InChIKeyYYBFNEKIFMFWEJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.93
Rot. Bonds3

About [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone (PubChem CID 50969950) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
PubChem CID50969950
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C21H23N5O/c1-17-16-22-9-7-20(17)24-10-4-11-25(14-13-24)21(27)18-5-2-6-19(15-18)26-12-3-8-23-26/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3
InChIKeyYYBFNEKIFMFWEJ-UHFFFAOYSA-N
XLogP2.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154915059
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97192779
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
(3-pyrazol-1-ylphenyl)-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126853262
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122338581
(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone (CID 50969950) is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone is Cc1cnccc1N1CCCN(C(=O)c2cccc(-n3cccn3)c2)CC1.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The InChIKey is YYBFNEKIFMFWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-17-16-22-9-7-20(17)24-10-4-11-25(14-13-24)21(27)18-5-2-6-19(15-18)26-12-3-8-23-26/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3.
What are the key properties of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone has a molecular weight of 361.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 50969950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).