1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone

C18H16N2O3 — CID 70973816

IUPAC1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3ccccc3OC[C@H]2C1c1cccc(O)c1
InChIInChI=1S/C18H16N2O3/c1-11(21)20-18(12-5-4-6-13(22)9-12)15-10-23-16-8-3-2-7-14(16)17(15)19-20/h2-9,15,18,22H,10H2,1H3/t15-,18?/m1/s1
InChIKeyGGNNRUOHYYJSOZ-NNJIEVJOSA-N
MW308.34 g/mol
LogP2.71
Rot. Bonds1

About 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone

1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone (PubChem CID 70973816) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
PubChem CID70973816
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3ccccc3OC[C@H]2C1c1cccc(O)c1
InChIInChI=1S/C18H16N2O3/c1-11(21)20-18(12-5-4-6-13(22)9-12)15-10-23-16-8-3-2-7-14(16)17(15)19-20/h2-9,15,18,22H,10H2,1H3/t15-,18?/m1/s1
InChIKeyGGNNRUOHYYJSOZ-NNJIEVJOSA-N
XLogP2.71
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone (CID 70973816) is 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone is CC(=O)N1N=C2c3ccccc3OC[C@H]2C1c1cccc(O)c1.
What is the InChIKey of 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone?
The InChIKey is GGNNRUOHYYJSOZ-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11(21)20-18(12-5-4-6-13(22)9-12)15-10-23-16-8-3-2-7-14(16)17(15)19-20/h2-9,15,18,22H,10H2,1H3/t15-,18?/m1/s1.
What are the key properties of 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone?
1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 70973816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).