2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one

C9H14ClN3O2 — CID 114669074

IUPAC2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14ClN3O2/c1-13-8(6(10)5-12-13)9(14)7(11)3-4-15-2/h5,7H,3-4,11H2,1-2H3
InChIKeyJCJSXRWAQBXECO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.62
Rot. Bonds5

About 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one

2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one (PubChem CID 114669074) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
PubChem CID114669074
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14ClN3O2/c1-13-8(6(10)5-12-13)9(14)7(11)3-4-15-2/h5,7H,3-4,11H2,1-2H3
InChIKeyJCJSXRWAQBXECO-UHFFFAOYSA-N
XLogP0.62
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670407
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642539
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
CID 114671235
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456331
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
CID 114671020
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
2-amino-4-methoxy-1-(2-propylpyrazol-3-yl)butan-1-one
CID 116567267
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one (CID 114669074) is 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one is COCCC(N)C(=O)c1c(Cl)cnn1C.
What is the InChIKey of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one?
The InChIKey is JCJSXRWAQBXECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13-8(6(10)5-12-13)9(14)7(11)3-4-15-2/h5,7H,3-4,11H2,1-2H3.
What are the key properties of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one?
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one has a molecular weight of 231.68 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 114669074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).