1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one

C15H24ClN3O — CID 79560603

IUPAC1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H24ClN3O/c1-11(20)9-13-7-5-4-6-8-19(13)10-14-15(16)12(2)17-18(14)3/h13H,4-10H2,1-3H3
InChIKeyVHIWQYPOCCFBGO-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one

1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one (PubChem CID 79560603) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
PubChem CID79560603
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H24ClN3O/c1-11(20)9-13-7-5-4-6-8-19(13)10-14-15(16)12(2)17-18(14)3/h13H,4-10H2,1-3H3
InChIKeyVHIWQYPOCCFBGO-UHFFFAOYSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(1-methyltriazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 107043029
1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
CID 79559770
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338910
1-[1-(pyrimidin-2-ylmethyl)piperidin-2-yl]propan-2-one
CID 79539105
1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79539306
1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 103046626
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
1-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79537003
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338154
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one (CID 79560603) is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is VHIWQYPOCCFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-11(20)9-13-7-5-4-6-8-19(13)10-14-15(16)12(2)17-18(14)3/h13H,4-10H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 297.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).