3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C18H23N3O4 — CID 70071389

IUPAC3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)[nH]n1.O=C(O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C5H8N2/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-4-3-5(2)7-6-4/h1-3,5-6,11H,4,7-9H2,(H,15,16);3H,1-2H3,(H,6,7)
InChIKeyFLTPUTHXAYCZNG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.90
Rot. Bonds3

About 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70071389) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70071389
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)[nH]n1.O=C(O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C5H8N2/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-4-3-5(2)7-6-4/h1-3,5-6,11H,4,7-9H2,(H,15,16);3H,1-2H3,(H,6,7)
InChIKeyFLTPUTHXAYCZNG-UHFFFAOYSA-N
XLogP2.90
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70071389) is 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is Cc1cc(C)[nH]n1.O=C(O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is FLTPUTHXAYCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C5H8N2/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-4-3-5(2)7-6-4/h1-3,5-6,11H,4,7-9H2,(H,15,16);3H,1-2H3,(H,6,7).
What are the key properties of 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70071389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).