(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate

C27H23N3O3 — CID 4603121

IUPAC(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate
SMILESCCCN1C(=O)c2ccccc2C1OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H23N3O3/c1-2-17-29-25(31)21-15-9-10-16-22(21)26(29)33-27(32)23-18-30(20-13-7-4-8-14-20)28-24(23)19-11-5-3-6-12-19/h3-16,18,26H,2,17H2,1H3
InChIKeyKOBHWYVPRYIJNK-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.26
Rot. Bonds6

About (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate

(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 4603121) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate
PubChem CID4603121
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate
SMILESCCCN1C(=O)c2ccccc2C1OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H23N3O3/c1-2-17-29-25(31)21-15-9-10-16-22(21)26(29)33-27(32)23-18-30(20-13-7-4-8-14-20)28-24(23)19-11-5-3-6-12-19/h3-16,18,26H,2,17H2,1H3
InChIKeyKOBHWYVPRYIJNK-UHFFFAOYSA-N
XLogP5.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate (CID 4603121) is (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate is CCCN1C(=O)c2ccccc2C1OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is KOBHWYVPRYIJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-2-17-29-25(31)21-15-9-10-16-22(21)26(29)33-27(32)23-18-30(20-13-7-4-8-14-20)28-24(23)19-11-5-3-6-12-19/h3-16,18,26H,2,17H2,1H3.
What are the key properties of (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate?
(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 4603121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).