1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one

C15H26ClN3O — CID 79077087

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCN(CC)CC)c1Cl
InChIInChI=1S/C15H26ClN3O/c1-5-13-15(16)14(19(8-4)17-13)11-12(20)9-10-18(6-2)7-3/h5-11H2,1-4H3
InChIKeyIQKDCYWKEXVKDR-UHFFFAOYSA-N
MW299.85 g/mol
LogP2.96
Rot. Bonds9

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one (PubChem CID 79077087) has the molecular formula C15H26ClN3O and a molecular weight of 299.85 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
PubChem CID79077087
Molecular FormulaC15H26ClN3O
Molecular Weight299.85 g/mol
Exact Mass299.18
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCN(CC)CC)c1Cl
InChIInChI=1S/C15H26ClN3O/c1-5-13-15(16)14(19(8-4)17-13)11-12(20)9-10-18(6-2)7-3/h5-11H2,1-4H3
InChIKeyIQKDCYWKEXVKDR-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one (CID 79077087) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one is CCc1nn(CC)c(CC(=O)CCN(CC)CC)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one?
The InChIKey is IQKDCYWKEXVKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3O/c1-5-13-15(16)14(19(8-4)17-13)11-12(20)9-10-18(6-2)7-3/h5-11H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one has a molecular weight of 299.85 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one is sourced from PubChem (CID 79077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).