N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide

C23H26FN3O4 — CID 60552407

IUPACN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H26FN3O4/c1-27(23(28)16-12-20(29-2)22(31-4)21(13-16)30-3)10-6-9-18-14-19(26-25-18)15-7-5-8-17(24)11-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,25,26)
InChIKeyWOUKTDBUQHXEDT-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.95
Rot. Bonds9

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 60552407) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID60552407
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H26FN3O4/c1-27(23(28)16-12-20(29-2)22(31-4)21(13-16)30-3)10-6-9-18-14-19(26-25-18)15-7-5-8-17(24)11-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,25,26)
InChIKeyWOUKTDBUQHXEDT-UHFFFAOYSA-N
XLogP3.95
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 60552407) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is WOUKTDBUQHXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-27(23(28)16-12-20(29-2)22(31-4)21(13-16)30-3)10-6-9-18-14-19(26-25-18)15-7-5-8-17(24)11-15/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,25,26).
What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 427.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 60552407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).