(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate

C18H21N3O4 — CID 90448285

IUPAC(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)n1nccc1C1CCCN1C(=O)Oc1cccc(O)c1C=O
InChIInChI=1S/C18H21N3O4/c1-12(2)21-15(8-9-19-21)14-5-4-10-20(14)18(24)25-17-7-3-6-16(23)13(17)11-22/h3,6-9,11-12,14,23H,4-5,10H2,1-2H3
InChIKeyOBTCTNNZGIMISE-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.32
Rot. Bonds4

About (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate

(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 90448285) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID90448285
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)n1nccc1C1CCCN1C(=O)Oc1cccc(O)c1C=O
InChIInChI=1S/C18H21N3O4/c1-12(2)21-15(8-9-19-21)14-5-4-10-20(14)18(24)25-17-7-3-6-16(23)13(17)11-22/h3,6-9,11-12,14,23H,4-5,10H2,1-2H3
InChIKeyOBTCTNNZGIMISE-UHFFFAOYSA-N
XLogP3.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate (CID 90448285) is (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate is CC(C)n1nccc1C1CCCN1C(=O)Oc1cccc(O)c1C=O.
What is the InChIKey of (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is OBTCTNNZGIMISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)21-15(8-9-19-21)14-5-4-10-20(14)18(24)25-17-7-3-6-16(23)13(17)11-22/h3,6-9,11-12,14,23H,4-5,10H2,1-2H3.
What are the key properties of (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate?
(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90448285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).