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

C21H21ClFN3O2 — CID 46029788

IUPAC1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O2/c22-18-4-2-1-3-17(18)20-13-19(15-5-7-16(23)8-6-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2
InChIKeyLMCATAOATYEFIS-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.49
Rot. Bonds4

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

1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 46029788) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
PubChem CID46029788
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3O2/c22-18-4-2-1-3-17(18)20-13-19(15-5-7-16(23)8-6-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2
InChIKeyLMCATAOATYEFIS-UHFFFAOYSA-N
XLogP3.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-morpholin-4-ylethanone?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 46029788) is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is LMCATAOATYEFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c22-18-4-2-1-3-17(18)20-13-19(15-5-7-16(23)8-6-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2.
What are the key properties of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 401.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-morpholin-4-ylethanone is sourced from PubChem (CID 46029788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).