1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

C21H21ClFN3O — CID 42844482

IUPAC1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O/c22-18-6-2-1-5-17(18)20-13-19(15-7-9-16(23)10-8-15)24-26(20)21(27)14-25-11-3-4-12-25/h1-2,5-10,20H,3-4,11-14H2
InChIKeyVRXLEETXAAIYEV-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.25
Rot. Bonds4

About 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 42844482) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
PubChem CID42844482
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O/c22-18-6-2-1-5-17(18)20-13-19(15-7-9-16(23)10-8-15)24-26(20)21(27)14-25-11-3-4-12-25/h1-2,5-10,20H,3-4,11-14H2
InChIKeyVRXLEETXAAIYEV-UHFFFAOYSA-N
XLogP4.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (CID 42844482) is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is VRXLEETXAAIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-18-6-2-1-5-17(18)20-13-19(15-7-9-16(23)10-8-15)24-26(20)21(27)14-25-11-3-4-12-25/h1-2,5-10,20H,3-4,11-14H2.
What are the key properties of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 385.87 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42844482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).