1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C16H17N3O3 — CID 71564497

IUPAC1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3C(=O)O)[nH]n2)cc1
InChIInChI=1S/C16H17N3O3/c1-10-4-6-11(7-5-10)12-9-13(18-17-12)15(20)19-8-2-3-14(19)16(21)22/h4-7,9,14H,2-3,8H2,1H3,(H,17,18)(H,21,22)
InChIKeyLPVPXCHDUVOXCE-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.07
Rot. Bonds3

About 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71564497) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71564497
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3C(=O)O)[nH]n2)cc1
InChIInChI=1S/C16H17N3O3/c1-10-4-6-11(7-5-10)12-9-13(18-17-12)15(20)19-8-2-3-14(19)16(21)22/h4-7,9,14H,2-3,8H2,1H3,(H,17,18)(H,21,22)
InChIKeyLPVPXCHDUVOXCE-UHFFFAOYSA-N
XLogP2.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 71564497) is 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CCCC3C(=O)O)[nH]n2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LPVPXCHDUVOXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-4-6-11(7-5-10)12-9-13(18-17-12)15(20)19-8-2-3-14(19)16(21)22/h4-7,9,14H,2-3,8H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71564497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).