6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride

C26H23ClF4N4O2 — CID 167694485

IUPAC6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2cn3nc(C(=O)NC4(c5ccc(F)cc5)CCC4)c(C(F)(F)F)c3c(=O)[nH]2)cc1C.Cl
InChIInChI=1S/C26H22F4N4O2.ClH/c1-14-4-5-16(12-15(14)2)19-13-34-22(24(36)31-19)20(26(28,29)30)21(33-34)23(35)32-25(10-3-11-25)17-6-8-18(27)9-7-17;/h4-9,12-13H,3,10-11H2,1-2H3,(H,31,36)(H,32,35);1H
InChIKeyPBIIKRGEWVXKMQ-UHFFFAOYSA-N
MW534.94 g/mol
LogP5.70
Rot. Bonds4

About 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride

6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride (PubChem CID 167694485) has the molecular formula C26H23ClF4N4O2 and a molecular weight of 534.94 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride
PubChem CID167694485
Molecular FormulaC26H23ClF4N4O2
Molecular Weight534.94 g/mol
Exact Mass534.14
IUPAC Name6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2cn3nc(C(=O)NC4(c5ccc(F)cc5)CCC4)c(C(F)(F)F)c3c(=O)[nH]2)cc1C.Cl
InChIInChI=1S/C26H22F4N4O2.ClH/c1-14-4-5-16(12-15(14)2)19-13-34-22(24(36)31-19)20(26(28,29)30)21(33-34)23(35)32-25(10-3-11-25)17-6-8-18(27)9-7-17;/h4-9,12-13H,3,10-11H2,1-2H3,(H,31,36)(H,32,35);1H
InChIKeyPBIIKRGEWVXKMQ-UHFFFAOYSA-N
XLogP5.70
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride (CID 167694485) is 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride is Cc1ccc(-c2cn3nc(C(=O)NC4(c5ccc(F)cc5)CCC4)c(C(F)(F)F)c3c(=O)[nH]2)cc1C.Cl.
What is the InChIKey of 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is PBIIKRGEWVXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2.ClH/c1-14-4-5-16(12-15(14)2)19-13-34-22(24(36)31-19)20(26(28,29)30)21(33-34)23(35)32-25(10-3-11-25)17-6-8-18(27)9-7-17;/h4-9,12-13H,3,10-11H2,1-2H3,(H,31,36)(H,32,35);1H.
What are the key properties of 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride?
6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 534.94 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-N-[1-(4-fluorophenyl)cyclobutyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 167694485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).