1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C13H21ClN4O — CID 86804190

IUPAC1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cc2c(Cl)cnn2C)CC1
InChIInChI=1S/C13H21ClN4O/c1-3-13(19)18-6-4-5-17(7-8-18)10-12-11(14)9-15-16(12)2/h9H,3-8,10H2,1-2H3
InChIKeyFHYMIUCYHPUAIT-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.52
Rot. Bonds3

About 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 86804190) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID86804190
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cc2c(Cl)cnn2C)CC1
InChIInChI=1S/C13H21ClN4O/c1-3-13(19)18-6-4-5-17(7-8-18)10-12-11(14)9-15-16(12)2/h9H,3-8,10H2,1-2H3
InChIKeyFHYMIUCYHPUAIT-UHFFFAOYSA-N
XLogP1.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
CID 136534336
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-[4-(pyridazin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 163363652
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560484
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
CID 130616658
1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-4-amine
CID 117217721
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-phenylpyrrolidin-3-amine
CID 166231151

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 86804190) is 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(Cc2c(Cl)cnn2C)CC1.
What is the InChIKey of 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FHYMIUCYHPUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-3-13(19)18-6-4-5-17(7-8-18)10-12-11(14)9-15-16(12)2/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 284.79 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 86804190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).