1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone

C20H19ClN2O3 — CID 71552541

IUPAC1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19ClN2O3/c1-13(24)23-18(12-17(22-23)14-3-6-16(21)7-4-14)15-5-8-19-20(11-15)26-10-2-9-25-19/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyDQQYGMAXFRKJKB-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.20
Rot. Bonds2

About 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71552541) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71552541
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19ClN2O3/c1-13(24)23-18(12-17(22-23)14-3-6-16(21)7-4-14)15-5-8-19-20(11-15)26-10-2-9-25-19/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyDQQYGMAXFRKJKB-UHFFFAOYSA-N
XLogP4.20
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71552541) is 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DQQYGMAXFRKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13(24)23-18(12-17(22-23)14-3-6-16(21)7-4-14)15-5-8-19-20(11-15)26-10-2-9-25-19/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 370.84 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71552541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).