N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C24H18FN3O3 — CID 24504114

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O3/c25-19-9-6-16(7-10-19)23-18(14-28(27-23)20-4-2-1-3-5-20)13-26-24(29)17-8-11-21-22(12-17)31-15-30-21/h1-12,14H,13,15H2,(H,26,29)
InChIKeyMKDFVBUAFGALDC-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.34
Rot. Bonds5

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24504114) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID24504114
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O3/c25-19-9-6-16(7-10-19)23-18(14-28(27-23)20-4-2-1-3-5-20)13-26-24(29)17-8-11-21-22(12-17)31-15-30-21/h1-12,14H,13,15H2,(H,26,29)
InChIKeyMKDFVBUAFGALDC-UHFFFAOYSA-N
XLogP4.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 24504114) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MKDFVBUAFGALDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-19-9-6-16(7-10-19)23-18(14-28(27-23)20-4-2-1-3-5-20)13-26-24(29)17-8-11-21-22(12-17)31-15-30-21/h1-12,14H,13,15H2,(H,26,29).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).