(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate

C16H16ClN3O3 — CID 86794843

IUPAC(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
SMILESCC(=O)N1CCC(OC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClN3O3/c1-10(21)20-7-6-13(9-20)23-16(22)14-8-18-19-15(14)11-2-4-12(17)5-3-11/h2-5,8,13H,6-7,9H2,1H3,(H,18,19)
InChIKeyXJWDFCGYPVUTJC-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.51
Rot. Bonds3

About (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate

(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 86794843) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
PubChem CID86794843
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
SMILESCC(=O)N1CCC(OC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClN3O3/c1-10(21)20-7-6-13(9-20)23-16(22)14-8-18-19-15(14)11-2-4-12(17)5-3-11/h2-5,8,13H,6-7,9H2,1H3,(H,18,19)
InChIKeyXJWDFCGYPVUTJC-UHFFFAOYSA-N
XLogP2.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate (CID 86794843) is (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate is CC(=O)N1CCC(OC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)C1.
What is the InChIKey of (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is XJWDFCGYPVUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10(21)20-7-6-13(9-20)23-16(22)14-8-18-19-15(14)11-2-4-12(17)5-3-11/h2-5,8,13H,6-7,9H2,1H3,(H,18,19).
What are the key properties of (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 86794843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).