1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H15FN2O3 — CID 52764217

IUPAC1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c1-11(22)21-16(12-2-5-14(19)6-3-12)9-15(20-21)13-4-7-17-18(8-13)24-10-23-17/h2-8,16H,9-10H2,1H3/t16-/m1/s1
InChIKeyBNXMNQBDTLBXDV-MRXNPFEDSA-N
MW326.33 g/mol
LogP3.25
Rot. Bonds2

About 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 52764217) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID52764217
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c1-11(22)21-16(12-2-5-14(19)6-3-12)9-15(20-21)13-4-7-17-18(8-13)24-10-23-17/h2-8,16H,9-10H2,1H3/t16-/m1/s1
InChIKeyBNXMNQBDTLBXDV-MRXNPFEDSA-N
XLogP3.25
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588861
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588856
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
CID 118736837
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 52764217) is 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BNXMNQBDTLBXDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-11(22)21-16(12-2-5-14(19)6-3-12)9-15(20-21)13-4-7-17-18(8-13)24-10-23-17/h2-8,16H,9-10H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 326.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 52764217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).