[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C26H23N3O3 — CID 47085041

IUPAC[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCc1ccc(OCc2ccccn2)cc1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C26H23N3O3/c30-26(25-23-10-6-11-24(23)29(28-25)21-8-2-1-3-9-21)32-17-19-12-14-22(15-13-19)31-18-20-7-4-5-16-27-20/h1-5,7-9,12-16H,6,10-11,17-18H2
InChIKeyNHJGUIFGZKFDIE-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.69
Rot. Bonds7

About [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 47085041) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID47085041
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCc1ccc(OCc2ccccn2)cc1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C26H23N3O3/c30-26(25-23-10-6-11-24(23)29(28-25)21-8-2-1-3-9-21)32-17-19-12-14-22(15-13-19)31-18-20-7-4-5-16-27-20/h1-5,7-9,12-16H,6,10-11,17-18H2
InChIKeyNHJGUIFGZKFDIE-UHFFFAOYSA-N
XLogP4.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 47085041) is [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(OCc1ccc(OCc2ccccn2)cc1)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is NHJGUIFGZKFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-26(25-23-10-6-11-24(23)29(28-25)21-8-2-1-3-9-21)32-17-19-12-14-22(15-13-19)31-18-20-7-4-5-16-27-20/h1-5,7-9,12-16H,6,10-11,17-18H2.
What are the key properties of [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 47085041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).