3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one

C10H16ClN3O — CID 114671020

IUPAC3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
SMILESCCCC(N)CC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H16ClN3O/c1-3-4-7(12)5-9(15)10-8(11)6-13-14(10)2/h6-7H,3-5,12H2,1-2H3
InChIKeyQCUVLMWIZZRBEH-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.77
Rot. Bonds5

About 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one

3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one (PubChem CID 114671020) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
PubChem CID114671020
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
SMILESCCCC(N)CC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H16ClN3O/c1-3-4-7(12)5-9(15)10-8(11)6-13-14(10)2/h6-7H,3-5,12H2,1-2H3
InChIKeyQCUVLMWIZZRBEH-UHFFFAOYSA-N
XLogP1.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642539
1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
CID 114639642
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670407
1-(4-chloro-1-methylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83829041
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114669269
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)hexan-1-one
CID 114671018
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
3-amino-1-(1-methylpyrazol-3-yl)hexan-1-one
CID 103133558
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one?
The IUPAC name of 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one (CID 114671020) is 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one.
What is the SMILES notation for 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one?
The canonical SMILES for 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one is CCCC(N)CC(=O)c1c(Cl)cnn1C.
What is the InChIKey of 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one?
The InChIKey is QCUVLMWIZZRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-3-4-7(12)5-9(15)10-8(11)6-13-14(10)2/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one?
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one has a molecular weight of 229.71 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one is sourced from PubChem (CID 114671020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).