4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one

C12H20ClN3O — CID 116607855

IUPAC4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-4-5-9(14)6-10(17)7-11-8(2)15-16(3)12(11)13/h9H,4-7,14H2,1-3H3
InChIKeyCDFSFVQDOIJIGJ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.01
Rot. Bonds6

About 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one (PubChem CID 116607855) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
PubChem CID116607855
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-4-5-9(14)6-10(17)7-11-8(2)15-16(3)12(11)13/h9H,4-7,14H2,1-3H3
InChIKeyCDFSFVQDOIJIGJ-UHFFFAOYSA-N
XLogP2.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
CID 105091343
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
1-(1-aminocyclopentyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)propan-2-one
CID 116578705
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631474
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-amine
CID 105035109

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one?
The IUPAC name of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one (CID 116607855) is 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one.
What is the SMILES notation for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one?
The canonical SMILES for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one is CCCC(N)CC(=O)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one?
The InChIKey is CDFSFVQDOIJIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-5-9(14)6-10(17)7-11-8(2)15-16(3)12(11)13/h9H,4-7,14H2,1-3H3.
What are the key properties of 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one?
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one is sourced from PubChem (CID 116607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).