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

C9H14ClN3O — CID 114670407

IUPAC4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14ClN3O/c1-6(3-4-11)9(14)8-7(10)5-12-13(8)2/h5-6H,3-4,11H2,1-2H3
InChIKeyNFUYRTGYKRPOIJ-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.24
Rot. Bonds4

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

4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one (PubChem CID 114670407) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
PubChem CID114670407
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14ClN3O/c1-6(3-4-11)9(14)8-7(10)5-12-13(8)2/h5-6H,3-4,11H2,1-2H3
InChIKeyNFUYRTGYKRPOIJ-UHFFFAOYSA-N
XLogP1.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-chloro-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670411
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
5-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114671285
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642539
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)propan-1-ol
CID 83829412
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
CID 114671020
4-amino-2-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116594802
1-(4-chloro-1-methylpyrazol-5-yl)-2-hydroxy-2-phenylethanone
CID 103458258

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one (CID 114670407) is 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one is CC(CCN)C(=O)c1c(Cl)cnn1C.
What is the InChIKey of 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one?
The InChIKey is NFUYRTGYKRPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-6(3-4-11)9(14)8-7(10)5-12-13(8)2/h5-6H,3-4,11H2,1-2H3.
What are the key properties of 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one?
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one has a molecular weight of 215.68 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one is sourced from PubChem (CID 114670407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).