ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C24H22ClFN4O4 — CID 46279351

IUPACethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(Cl)cc1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H22ClFN4O4/c1-3-34-22(32)19-12-20-21(31)30(18-10-8-17(26)9-11-18)24(2,14-29(20)28-19)23(33)27-13-15-4-6-16(25)7-5-15/h4-12H,3,13-14H2,1-2H3,(H,27,33)
InChIKeyPTOYHYZZEIGVLT-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.59
Rot. Bonds6

About ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279351) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279351
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Nameethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(Cl)cc1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H22ClFN4O4/c1-3-34-22(32)19-12-20-21(31)30(18-10-8-17(26)9-11-18)24(2,14-29(20)28-19)23(33)27-13-15-4-6-16(25)7-5-15/h4-12H,3,13-14H2,1-2H3,(H,27,33)
InChIKeyPTOYHYZZEIGVLT-UHFFFAOYSA-N
XLogP3.59
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-{[(2,4-dichlorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylate
CID 998875
Methyl 5-(2-chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475684
6-(4-Chlorophenyl)-N-(4-fluoro-2-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889753
6-(4-Chlorophenyl)-N-(3,4-difluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889748
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
[6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl][4-(4-fluorophenyl)piperazino]methanone
CID 91889706
6-(4-Chlorophenyl)-N-(3-fluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889747
N-(3-Chloro-4-fluorophenyl)-6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889751
6-(4-Chlorophenyl)-N-(3-fluoro-4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889752
N-[(3-Chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889820

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279351) is ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(Cl)cc1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is PTOYHYZZEIGVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-3-34-22(32)19-12-20-21(31)30(18-10-8-17(26)9-11-18)24(2,14-29(20)28-19)23(33)27-13-15-4-6-16(25)7-5-15/h4-12H,3,13-14H2,1-2H3,(H,27,33).
What are the key properties of ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 484.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-chlorophenyl)methylcarbamoyl]-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).