(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

C32H36N4O4 — CID 158401658

IUPAC(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCCOC12CC(C(=O)N3N=CCC3c3ccccc3)(C1)C2.O=C(N1N=CCC1c1ccccc1)C12CC(O)(C1)C2
InChIInChI=1S/C17H20N2O2.C15H16N2O2/c1-2-21-17-10-16(11-17,12-17)15(20)19-14(8-9-18-19)13-6-4-3-5-7-13;18-13(14-8-15(19,9-14)10-14)17-12(6-7-16-17)11-4-2-1-3-5-11/h3-7,9,14H,2,8,10-12H2,1H3;1-5,7,12,19H,6,8-10H2
InChIKeyGYEHEGHKYMVSRL-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.77
Rot. Bonds6

About (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 158401658) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID158401658
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCCOC12CC(C(=O)N3N=CCC3c3ccccc3)(C1)C2.O=C(N1N=CCC1c1ccccc1)C12CC(O)(C1)C2
InChIInChI=1S/C17H20N2O2.C15H16N2O2/c1-2-21-17-10-16(11-17,12-17)15(20)19-14(8-9-18-19)13-6-4-3-5-7-13;18-13(14-8-15(19,9-14)10-14)17-12(6-7-16-17)11-4-2-1-3-5-11/h3-7,9,14H,2,8,10-12H2,1H3;1-5,7,12,19H,6,8-10H2
InChIKeyGYEHEGHKYMVSRL-UHFFFAOYSA-N
XLogP4.77
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (CID 158401658) is (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is CCOC12CC(C(=O)N3N=CCC3c3ccccc3)(C1)C2.O=C(N1N=CCC1c1ccccc1)C12CC(O)(C1)C2.
What is the InChIKey of (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is GYEHEGHKYMVSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C15H16N2O2/c1-2-21-17-10-16(11-17,12-17)15(20)19-14(8-9-18-19)13-6-4-3-5-7-13;18-13(14-8-15(19,9-14)10-14)17-12(6-7-16-17)11-4-2-1-3-5-11/h3-7,9,14H,2,8,10-12H2,1H3;1-5,7,12,19H,6,8-10H2.
What are the key properties of (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 540.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 158401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).