[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate

C17H15ClN2O4 — CID 167989239

IUPAC[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate
SMILESC[C@@H](COC(=O)c1cn[nH]c1-c1ccco1)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-11(24-13-6-4-12(18)5-7-13)10-23-17(21)14-9-19-20-16(14)15-3-2-8-22-15/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyGIEMPRUUQSTJGF-NSHDSACASA-N
MW346.77 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate

[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate (PubChem CID 167989239) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate
PubChem CID167989239
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate
SMILESC[C@@H](COC(=O)c1cn[nH]c1-c1ccco1)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-11(24-13-6-4-12(18)5-7-13)10-23-17(21)14-9-19-20-16(14)15-3-2-8-22-15/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyGIEMPRUUQSTJGF-NSHDSACASA-N
XLogP3.95
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate?
The IUPAC name of [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate (CID 167989239) is [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate is C[C@@H](COC(=O)c1cn[nH]c1-c1ccco1)Oc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate?
The InChIKey is GIEMPRUUQSTJGF-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-11(24-13-6-4-12(18)5-7-13)10-23-17(21)14-9-19-20-16(14)15-3-2-8-22-15/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate?
[(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate has a molecular weight of 346.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenoxy)propyl] 5-(furan-2-yl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 167989239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).