azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

C12H18ClN3O — CID 844749

IUPACazepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCCCCC2)nn1C
InChIInChI=1S/C12H18ClN3O/c1-9-10(13)11(14-15(9)2)12(17)16-7-5-3-4-6-8-16/h3-8H2,1-2H3
InChIKeyLDSSYYOOINGJFN-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.40
Rot. Bonds1

About azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 844749) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID844749
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Nameazepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCCCCC2)nn1C
InChIInChI=1S/C12H18ClN3O/c1-9-10(13)11(14-15(9)2)12(17)16-7-5-3-4-6-8-16/h3-8H2,1-2H3
InChIKeyLDSSYYOOINGJFN-UHFFFAOYSA-N
XLogP2.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 23359470
(4-Chloro-1,5-dimethylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 841673
4-chloro-N-cyclopentyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 832003
(4-Chloro-2,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 1236013
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
{(3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70715783
4-chloro-N-cyclopentyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768527
4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769852
4-chloro-N-cyclohexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769853
4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769854
4-Chloro-1,5-dimethylpyrazol-3-yl piperidyl ketone
CID 19578022
(3S)-4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-ethylmorpholine
CID 70772303

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (CID 844749) is azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Cl)c(C(=O)N2CCCCCC2)nn1C.
What is the InChIKey of azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is LDSSYYOOINGJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-10(13)11(14-15(9)2)12(17)16-7-5-3-4-6-8-16/h3-8H2,1-2H3.
What are the key properties of azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 255.75 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 844749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).