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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Related Compounds

Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875071
N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875077
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9028090
Tert-butyl 4-(4-{[(2H-1,3-benzodioxol-5-YL)methyl]carbamoyl}-1-(2,6-dimethylphenyl)-1H-pyrazol-5-YL)piperidine-1-carboxylate
CID 16024015
Tert-butyl 4-(4-{[(2H-1,3-benzodioxol-5-YL)methyl]carbamoyl}-1-(4-methoxyphenyl)-1H-pyrazol-5-YL)piperidine-1-carboxylate
CID 16024094
Tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024174
6-[3-Pyrazolyl-1-propyl]5,3-dimethoxy-8,9-methyl enedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
CID 16090528
N-({1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide
CID 16187806

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).