[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate

C67H71F3N6O6 — CID 162045551

IUPAC[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1.CCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1.CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H32N2O2.C22H23FN2O2.C19H16F2N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23;1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16;1-2-6-14-12-18(23(22-14)15-8-5-7-13(20)11-15)25-19(24)16-9-3-4-10-17(16)21/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3;5-8,10-15,20H,3-4,9H2,1-2H3;3-5,7-12H,2,6H2,1H3
InChIKeyYXVKQJUNRIZJHI-UHFFFAOYSA-N
MW1113.34 g/mol
LogP16.28
Rot. Bonds23

About [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate

[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate (PubChem CID 162045551) has the molecular formula C67H71F3N6O6 and a molecular weight of 1113.34 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
PubChem CID162045551
Molecular FormulaC67H71F3N6O6
Molecular Weight1113.34 g/mol
Exact Mass1112.54
IUPAC Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1.CCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1.CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H32N2O2.C22H23FN2O2.C19H16F2N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23;1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16;1-2-6-14-12-18(23(22-14)15-8-5-7-13(20)11-15)25-19(24)16-9-3-4-10-17(16)21/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3;5-8,10-15,20H,3-4,9H2,1-2H3;3-5,7-12H,2,6H2,1H3
InChIKeyYXVKQJUNRIZJHI-UHFFFAOYSA-N
XLogP16.28
TPSA132.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.34
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate with MolForge

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Related Compounds

[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42728168
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 1061617
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 89364818
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
CID 3896349
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
(3-methylphenyl) 2-phenylbutanoate
CID 91719286

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate (CID 162045551) is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate.
What is the SMILES notation for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The canonical SMILES for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate is CCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1.CCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1.CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1.
What is the InChIKey of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The InChIKey is YXVKQJUNRIZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.C22H23FN2O2.C19H16F2N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23;1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16;1-2-6-14-12-18(23(22-14)15-8-5-7-13(20)11-15)25-19(24)16-9-3-4-10-17(16)21/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3;5-8,10-15,20H,3-4,9H2,1-2H3;3-5,7-12H,2,6H2,1H3.
What are the key properties of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate has a molecular weight of 1113.34 g/mol, XLogP of 16.28, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate is sourced from PubChem (CID 162045551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).