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

C18H14Cl2N2O3 — CID 26975331

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14Cl2N2O3/c1-10(23)22-16(12-3-5-17-18(7-12)25-9-24-17)8-15(21-22)11-2-4-13(19)14(20)6-11/h2-7,16H,8-9H2,1H3/t16-/m1/s1
InChIKeyYHSRRZJFGNQJBT-MRXNPFEDSA-N
MW377.23 g/mol
LogP4.42
Rot. Bonds2

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

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 26975331) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID26975331
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14Cl2N2O3/c1-10(23)22-16(12-3-5-17-18(7-12)25-9-24-17)8-15(21-22)11-2-4-13(19)14(20)6-11/h2-7,16H,8-9H2,1H3/t16-/m1/s1
InChIKeyYHSRRZJFGNQJBT-MRXNPFEDSA-N
XLogP4.42
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
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-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
1-[3-(3,4-dichlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91095022
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 26975331) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YHSRRZJFGNQJBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-10(23)22-16(12-3-5-17-18(7-12)25-9-24-17)8-15(21-22)11-2-4-13(19)14(20)6-11/h2-7,16H,8-9H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 377.23 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 26975331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).