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

C17H22ClN3OS — CID 19494634

IUPACazepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCCCCC3)c2)c(C)c1Cl
InChIInChI=1S/C17H22ClN3OS/c1-12-16(18)13(2)21(19-12)10-14-9-15(23-11-14)17(22)20-7-5-3-4-6-8-20/h9,11H,3-8,10H2,1-2H3
InChIKeyUZKDKHAOHAZVDI-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.28
Rot. Bonds3

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

azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19494634) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone
PubChem CID19494634
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Nameazepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCCCCC3)c2)c(C)c1Cl
InChIInChI=1S/C17H22ClN3OS/c1-12-16(18)13(2)21(19-12)10-14-9-15(23-11-14)17(22)20-7-5-3-4-6-8-20/h9,11H,3-8,10H2,1-2H3
InChIKeyUZKDKHAOHAZVDI-UHFFFAOYSA-N
XLogP4.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494725
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494683
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19494733
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442151
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)phenyl]thiophene-2-carboxamide
CID 19494713
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494855
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(difluoromethoxy)-5-methylphenyl]thiophene-2-carboxamide
CID 19494718
azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19486924
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19494666
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19494634) is azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone is Cc1nn(Cc2csc(C(=O)N3CCCCCC3)c2)c(C)c1Cl.
What is the InChIKey of azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is UZKDKHAOHAZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-12-16(18)13(2)21(19-12)10-14-9-15(23-11-14)17(22)20-7-5-3-4-6-8-20/h9,11H,3-8,10H2,1-2H3.
What are the key properties of azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone?
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 351.90 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19494634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).