(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone

C22H24ClN5O — CID 92625750

IUPAC(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccnc1CN1CCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1
InChIInChI=1S/C22H24ClN5O/c1-17-5-2-8-24-21(17)16-26-10-4-11-27(14-13-26)22(29)19-15-18(6-7-20(19)23)28-12-3-9-25-28/h2-3,5-9,12,15H,4,10-11,13-14,16H2,1H3
InChIKeyJFKZIQVEXUTPDY-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.58
Rot. Bonds4

About (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone

(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 92625750) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID92625750
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccnc1CN1CCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1
InChIInChI=1S/C22H24ClN5O/c1-17-5-2-8-24-21(17)16-26-10-4-11-27(14-13-26)22(29)19-15-18(6-7-20(19)23)28-12-3-9-25-28/h2-3,5-9,12,15H,4,10-11,13-14,16H2,1H3
InChIKeyJFKZIQVEXUTPDY-UHFFFAOYSA-N
XLogP3.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70719021
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-(4-piperidin-3-ylphenyl)methanone
CID 72886799
(2-chloro-5-pyrazol-1-ylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134012
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 70714057
(2S)-2-(3-chlorophenyl)-2-hydroxy-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanone
CID 95881067
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
(2R)-2-(2-methylimidazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 126445384
N-(2,5-dichlorophenyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 165434263

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone (CID 92625750) is (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cccnc1CN1CCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JFKZIQVEXUTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-17-5-2-8-24-21(17)16-26-10-4-11-27(14-13-26)22(29)19-15-18(6-7-20(19)23)28-12-3-9-25-28/h2-3,5-9,12,15H,4,10-11,13-14,16H2,1H3.
What are the key properties of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 409.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 92625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).