1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one

C16H26ClN3O — CID 114641210

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)C(CC)(CC)N1CCCC1
InChIInChI=1S/C16H26ClN3O/c1-4-9-20-14(13(17)12-18-20)15(21)16(5-2,6-3)19-10-7-8-11-19/h12H,4-11H2,1-3H3
InChIKeyLYBHSEZRTJBION-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.78
Rot. Bonds7

About 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one

1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 114641210) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID114641210
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)C(CC)(CC)N1CCCC1
InChIInChI=1S/C16H26ClN3O/c1-4-9-20-14(13(17)12-18-20)15(21)16(5-2,6-3)19-10-7-8-11-19/h12H,4-11H2,1-3H3
InChIKeyLYBHSEZRTJBION-UHFFFAOYSA-N
XLogP3.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.78
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-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one (CID 114641210) is 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one is CCCn1ncc(Cl)c1C(=O)C(CC)(CC)N1CCCC1.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LYBHSEZRTJBION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-4-9-20-14(13(17)12-18-20)15(21)16(5-2,6-3)19-10-7-8-11-19/h12H,4-11H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one?
1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 311.86 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 114641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).