1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one

C12H18ClN3O — CID 35322397

IUPAC1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C12H18ClN3O/c13-11-9-14-16(10-11)8-5-12(17)15-6-3-1-2-4-7-15/h9-10H,1-8H2
InChIKeyIDHLMQAQYFYAMW-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.33
Rot. Bonds3

About 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one

1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one (PubChem CID 35322397) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
PubChem CID35322397
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C12H18ClN3O/c13-11-9-14-16(10-11)8-5-12(17)15-6-3-1-2-4-7-15/h9-10H,1-8H2
InChIKeyIDHLMQAQYFYAMW-UHFFFAOYSA-N
XLogP2.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one (CID 35322397) is 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one is O=C(CCn1cc(Cl)cn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one?
The InChIKey is IDHLMQAQYFYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-11-9-14-16(10-11)8-5-12(17)15-6-3-1-2-4-7-15/h9-10H,1-8H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one?
1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one has a molecular weight of 255.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 35322397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).