N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C22H17FN4O4 — CID 91892658

IUPACN-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17FN4O4/c23-16-4-1-14(2-5-16)17-12-18-22(29)26(9-10-27(18)25-17)8-7-24-21(28)15-3-6-19-20(11-15)31-13-30-19/h1-6,9-12H,7-8,13H2,(H,24,28)
InChIKeyWZFWKGVRBHZCTQ-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.46
Rot. Bonds5

About N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91892658) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID91892658
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17FN4O4/c23-16-4-1-14(2-5-16)17-12-18-22(29)26(9-10-27(18)25-17)8-7-24-21(28)15-3-6-19-20(11-15)31-13-30-19/h1-6,9-12H,7-8,13H2,(H,24,28)
InChIKeyWZFWKGVRBHZCTQ-UHFFFAOYSA-N
XLogP2.46
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-Dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022664
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
5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146597651
9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
CID 146641781
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 658857
N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 3153675
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenyl-3-pyrazolecarboxamide
CID 5308605
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5412212
N-[(3,4-Dimethoxyphenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022696
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}acetamide
CID 16022742

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 91892658) is N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WZFWKGVRBHZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-16-4-1-14(2-5-16)17-12-18-22(29)26(9-10-27(18)25-17)8-7-24-21(28)15-3-6-19-20(11-15)31-13-30-19/h1-6,9-12H,7-8,13H2,(H,24,28).
What are the key properties of N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91892658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).