1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one

C17H29ClN2O — CID 115778561

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(C)CC(C)(C)C)c1Cl
InChIInChI=1S/C17H29ClN2O/c1-7-14-16(18)15(20(8-2)19-14)10-13(21)9-12(3)11-17(4,5)6/h12H,7-11H2,1-6H3
InChIKeyVLHNMXJWVAHAOE-UHFFFAOYSA-N
MW312.89 g/mol
LogP4.69
Rot. Bonds7

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one (PubChem CID 115778561) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
PubChem CID115778561
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(C)CC(C)(C)C)c1Cl
InChIInChI=1S/C17H29ClN2O/c1-7-14-16(18)15(20(8-2)19-14)10-13(21)9-12(3)11-17(4,5)6/h12H,7-11H2,1-6H3
InChIKeyVLHNMXJWVAHAOE-UHFFFAOYSA-N
XLogP4.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562558
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338
7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574846
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
CID 79077087
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 83148157
8-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)octan-2-one
CID 116551505
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
CID 103455647
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
CID 103458953

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one (CID 115778561) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one is CCc1nn(CC)c(CC(=O)CC(C)CC(C)(C)C)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one?
The InChIKey is VLHNMXJWVAHAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-7-14-16(18)15(20(8-2)19-14)10-13(21)9-12(3)11-17(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one has a molecular weight of 312.89 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one is sourced from PubChem (CID 115778561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).