1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one

C11H12ClN3OS — CID 116604948

IUPAC1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one
SMILESCn1cc(C(N)C(=O)Cc2ccc(Cl)s2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-15-6-7(5-14-15)11(13)9(16)4-8-2-3-10(12)17-8/h2-3,5-6,11H,4,13H2,1H3
InChIKeyXPXRQZZJOSYMFK-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.95
Rot. Bonds4

About 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one

1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one (PubChem CID 116604948) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one
PubChem CID116604948
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one
SMILESCn1cc(C(N)C(=O)Cc2ccc(Cl)s2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-15-6-7(5-14-15)11(13)9(16)4-8-2-3-10(12)17-8/h2-3,5-6,11H,4,13H2,1H3
InChIKeyXPXRQZZJOSYMFK-UHFFFAOYSA-N
XLogP1.95
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290079
1-amino-3-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)propan-2-one
CID 116604871
1-amino-1-(1-methylpyrazol-4-yl)-3-naphthalen-1-ylpropan-2-one
CID 116604835
3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 116611485
1-amino-3-(5-chlorothiophen-2-yl)-1-thiophen-2-ylpropan-2-one
CID 116601595
1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116604936
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288979
2-(5-chlorothiophen-2-yl)-1-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]ethanone
CID 124873723
1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one
CID 114533354

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one?
The IUPAC name of 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one (CID 116604948) is 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one is Cn1cc(C(N)C(=O)Cc2ccc(Cl)s2)cn1.
What is the InChIKey of 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one?
The InChIKey is XPXRQZZJOSYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-15-6-7(5-14-15)11(13)9(16)4-8-2-3-10(12)17-8/h2-3,5-6,11H,4,13H2,1H3.
What are the key properties of 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one?
1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one has a molecular weight of 269.76 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-chlorothiophen-2-yl)-1-(1-methylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 116604948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).