3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide

C28H22FN5O2 — CID 165379805

IUPAC3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCC(C)C(NC(=O)c1nn2cc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1C#N)c1ccc(F)cc1
InChIInChI=1S/C28H22FN5O2/c1-16(2)24(18-9-11-21(29)12-10-18)32-27(35)25-22(14-30)26-28(36)31-23(15-34(26)33-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-13,15-16,24H,1-2H3,(H,31,36)(H,32,35)
InChIKeyXVJYFVRTWOCWKN-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.98
Rot. Bonds5

About 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide

3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 165379805) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID165379805
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCC(C)C(NC(=O)c1nn2cc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1C#N)c1ccc(F)cc1
InChIInChI=1S/C28H22FN5O2/c1-16(2)24(18-9-11-21(29)12-10-18)32-27(35)25-22(14-30)26-28(36)31-23(15-34(26)33-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-13,15-16,24H,1-2H3,(H,31,36)(H,32,35)
InChIKeyXVJYFVRTWOCWKN-UHFFFAOYSA-N
XLogP4.98
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide (CID 165379805) is 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide is CC(C)C(NC(=O)c1nn2cc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1C#N)c1ccc(F)cc1.
What is the InChIKey of 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is XVJYFVRTWOCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-16(2)24(18-9-11-21(29)12-10-18)32-27(35)25-22(14-30)26-28(36)31-23(15-34(26)33-25)20-8-7-17-5-3-4-6-19(17)13-20/h3-13,15-16,24H,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(4-fluorophenyl)-2-methylpropyl]-6-naphthalen-2-yl-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 165379805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).