1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide

C27H30ClFN4O3 — CID 144811733

IUPAC1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
SMILESClc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H22ClNO.C11H8FN3O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;12-8-1-3-9(4-2-8)15-6-7(5-14-15)10(16)11(13)17/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,13,17)
InChIKeyJQXPDIWRDBEYKY-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.59
Rot. Bonds9

About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide (PubChem CID 144811733) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
PubChem CID144811733
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
SMILESClc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H22ClNO.C11H8FN3O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;12-8-1-3-9(4-2-8)15-6-7(5-14-15)10(16)11(13)17/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,13,17)
InChIKeyJQXPDIWRDBEYKY-UHFFFAOYSA-N
XLogP4.59
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide (CID 144811733) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide is Clc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is JQXPDIWRDBEYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO.C11H8FN3O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;12-8-1-3-9(4-2-8)15-6-7(5-14-15)10(16)11(13)17/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,13,17).
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 513.01 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 144811733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).