5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C18H20ClFN8O3 — CID 136950021

IUPAC5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILES[H]/N=N/NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC(C)(C)C(N)=O)CC2
InChIInChI=1S/C18H20ClFN8O3/c1-18(2,16(21)30)23-17(31)27-5-6-28-12(8-27)13(15(29)24-26-22)14(25-28)9-3-4-11(20)10(19)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,21,30)(H,23,31)(H2,22,24,29)
InChIKeyNZNUHZSUCRTGSW-UHFFFAOYSA-N
MW450.86 g/mol
LogP1.81
Rot. Bonds5

About 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 136950021) has the molecular formula C18H20ClFN8O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID136950021
Molecular FormulaC18H20ClFN8O3
Molecular Weight450.86 g/mol
Exact Mass450.13
IUPAC Name5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILES[H]/N=N/NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC(C)(C)C(N)=O)CC2
InChIInChI=1S/C18H20ClFN8O3/c1-18(2,16(21)30)23-17(31)27-5-6-28-12(8-27)13(15(29)24-26-22)14(25-28)9-3-4-11(20)10(19)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,21,30)(H,23,31)(H2,22,24,29)
InChIKeyNZNUHZSUCRTGSW-UHFFFAOYSA-N
XLogP1.81
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-5-N-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071142
3-N-diazenyl-2-(3,4-dichlorophenyl)-5-N-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 136950015
2-(3-chloro-4-fluorophenyl)-5-N-(4-fluoro-2-methylpentan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118087454
2-(3-chloro-4-fluorophenyl)-5-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062853
3-N-tert-butyl-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062347
2-(3-chloro-4-fluorophenyl)-5-N-(1-methylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 123662925
2-(3-chloro-4-fluorophenyl)-5-N-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061452
2-(3-chloro-4-fluorophenyl)-5-N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 138749230
2-(3-chloro-4-fluorophenyl)-5-N-(3-methylsulfonylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061980
2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061757
2-(3-chloro-4-fluorophenyl)-5-N-(2,3-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650830
3-N-tert-butyl-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062688

Frequently Asked Questions

What is the IUPAC name of 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 136950021) is 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is [H]/N=N/NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC(C)(C)C(N)=O)CC2.
What is the InChIKey of 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is NZNUHZSUCRTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN8O3/c1-18(2,16(21)30)23-17(31)27-5-6-28-12(8-27)13(15(29)24-26-22)14(25-28)9-3-4-11(20)10(19)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,21,30)(H,23,31)(H2,22,24,29).
What are the key properties of 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 450.86 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(3-chloro-4-fluorophenyl)-3-N-diazenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 136950021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).