N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide

C22H22FN3O3 — CID 2810087

IUPACN-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)20-11-17(26(25-20)12-14-4-6-15(23)7-5-14)21(27)24-16-8-9-18-19(10-16)29-13-28-18/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyVXKQTBWNLBELDF-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.35
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 2810087) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
PubChem CID2810087
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)20-11-17(26(25-20)12-14-4-6-15(23)7-5-14)21(27)24-16-8-9-18-19(10-16)29-13-28-18/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyVXKQTBWNLBELDF-UHFFFAOYSA-N
XLogP4.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 648823
N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
N-(1,3-benzodioxol-5-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659670
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 711707
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884658
N-(3,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129709
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenyl-3-pyrazolecarboxamide
CID 5308605
N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)acetamide
CID 16022716
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
N-(3,4-dimethoxyphenyl)-3-(3-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 49795121

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (CID 2810087) is N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is VXKQTBWNLBELDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(2,3)20-11-17(26(25-20)12-14-4-6-15(23)7-5-14)21(27)24-16-8-9-18-19(10-16)29-13-28-18/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 2810087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).