benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate

C22H17N3O2 — CID 1288496

IUPACbenzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C22H17N3O2/c26-22(27-16-17-7-3-1-4-8-17)20-15-25(19-9-5-2-6-10-19)24-21(20)18-11-13-23-14-12-18/h1-15H,16H2
InChIKeyXELQWVDIDTZBCE-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.29
Rot. Bonds5

About benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate

benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate (PubChem CID 1288496) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
PubChem CID1288496
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Namebenzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C22H17N3O2/c26-22(27-16-17-7-3-1-4-8-17)20-15-25(19-9-5-2-6-10-19)24-21(20)18-11-13-23-14-12-18/h1-15H,16H2
InChIKeyXELQWVDIDTZBCE-UHFFFAOYSA-N
XLogP4.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate (CID 1288496) is benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The InChIKey is XELQWVDIDTZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-22(27-16-17-7-3-1-4-8-17)20-15-25(19-9-5-2-6-10-19)24-21(20)18-11-13-23-14-12-18/h1-15H,16H2.
What are the key properties of benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate is sourced from PubChem (CID 1288496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).