1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone

C13H17ClN4OS — CID 116585620

IUPAC1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2csc(CCN)n2)c1Cl
InChIInChI=1S/C13H17ClN4OS/c1-3-8-13(14)10(18(2)17-8)6-11(19)9-7-20-12(16-9)4-5-15/h7H,3-6,15H2,1-2H3
InChIKeyKOPHKXHRUPVQKB-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116585620) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116585620
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2csc(CCN)n2)c1Cl
InChIInChI=1S/C13H17ClN4OS/c1-3-8-13(14)10(18(2)17-8)6-11(19)9-7-20-12(16-9)4-5-15/h7H,3-6,15H2,1-2H3
InChIKeyKOPHKXHRUPVQKB-UHFFFAOYSA-N
XLogP2.02
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105109672
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977022
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 107967652
2-(2-aminoethyl)-N-(2,5-dimethylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 66372657
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103133297
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
CID 116585435

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116585620) is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)c2csc(CCN)n2)c1Cl.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is KOPHKXHRUPVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-3-8-13(14)10(18(2)17-8)6-11(19)9-7-20-12(16-9)4-5-15/h7H,3-6,15H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 312.83 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116585620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).