(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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Related Compounds

(1-acetylpyrrolidin-3-yl) 5-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 86794844
ethyl 4-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 17409577
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
[3-[benzyl(methyl)amino]pyrrolidin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 166216627
(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
CID 126450778
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
5-(4-chlorophenyl)-N-[(3-methoxycyclobutyl)methyl]-1H-pyrazole-4-carboxamide
CID 166247364
[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 111824456
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 55497025
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95584023
1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 97114326

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).