7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one

C16H28ClN3O — CID 116574846

IUPAC7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCC(C)(C)CCN)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-5-13-15(17)14(20(6-2)19-13)11-12(21)7-8-16(3,4)9-10-18/h5-11,18H2,1-4H3
InChIKeyGXQVFCIHXIAIJP-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.39
Rot. Bonds9

About 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one

7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one (PubChem CID 116574846) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
PubChem CID116574846
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCC(C)(C)CCN)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-5-13-15(17)14(20(6-2)19-13)11-12(21)7-8-16(3,4)9-10-18/h5-11,18H2,1-4H3
InChIKeyGXQVFCIHXIAIJP-UHFFFAOYSA-N
XLogP3.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
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1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The IUPAC name of 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one (CID 116574846) is 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The canonical SMILES for 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one is CCc1nn(CC)c(CC(=O)CCC(C)(C)CCN)c1Cl.
What is the InChIKey of 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The InChIKey is GXQVFCIHXIAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-5-13-15(17)14(20(6-2)19-13)11-12(21)7-8-16(3,4)9-10-18/h5-11,18H2,1-4H3.
What are the key properties of 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one has a molecular weight of 313.87 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one is sourced from PubChem (CID 116574846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).