[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C16H25ClN4O2 — CID 138809556

IUPAC[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCc1[nH]nc(CN2CCCN(C(=O)C3CCOCC3)CC2)c1Cl
InChIInChI=1S/C16H25ClN4O2/c1-12-15(17)14(19-18-12)11-20-5-2-6-21(8-7-20)16(22)13-3-9-23-10-4-13/h13H,2-11H2,1H3,(H,18,19)
InChIKeyYZNNHQSERUJYNU-UHFFFAOYSA-N
MW340.86 g/mol
LogP1.83
Rot. Bonds3

About [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 138809556) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID138809556
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCc1[nH]nc(CN2CCCN(C(=O)C3CCOCC3)CC2)c1Cl
InChIInChI=1S/C16H25ClN4O2/c1-12-15(17)14(19-18-12)11-20-5-2-6-21(8-7-20)16(22)13-3-9-23-10-4-13/h13H,2-11H2,1H3,(H,18,19)
InChIKeyYZNNHQSERUJYNU-UHFFFAOYSA-N
XLogP1.83
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 123341677
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 62907208
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 146064499
oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 137338980
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
cyclobutyl-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 171324101
[4-(2-methylpropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113072893
[4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268867
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134697790
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 138809556) is [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is Cc1[nH]nc(CN2CCCN(C(=O)C3CCOCC3)CC2)c1Cl.
What is the InChIKey of [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YZNNHQSERUJYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-12-15(17)14(19-18-12)11-20-5-2-6-21(8-7-20)16(22)13-3-9-23-10-4-13/h13H,2-11H2,1H3,(H,18,19).
What are the key properties of [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 340.86 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138809556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).